1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione

C132H117N5O19S5 — CID 158007698

IUPAC1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)c2ccccn2)cc1.Cc1ccc(C(=O)CCC(=O)c2cccnc2)cc1.Cc1cccc(C(=O)CCC(=O)c2cccs2)c1.O=C(CCC(=O)c1ccccc1O)c1cccs1.O=C(CCC(=O)c1ccccn1)c1ccccc1.O=C(CCC(=O)c1cccnc1)c1ccccc1.O=C(CCC(=O)c1cccs1)c1ccccc1.O=C(CCC(=O)c1cccs1)c1ccccc1.O=C(CCC(=O)c1cccs1)c1ccccn1
InChIInChI=1S/2C16H15NO2.2C15H13NO2.C15H14O2S.C14H12O3S.2C14H12O2S.C13H11NO2S/c1-12-4-6-13(7-5-12)15(18)8-9-16(19)14-3-2-10-17-11-14;1-12-5-7-13(8-6-12)15(18)9-10-16(19)14-4-2-3-11-17-14;17-14(12-6-2-1-3-7-12)9-10-15(18)13-8-4-5-11-16-13;17-14(12-5-2-1-3-6-12)8-9-15(18)13-7-4-10-16-11-13;1-11-4-2-5-12(10-11)13(16)7-8-14(17)15-6-3-9-18-15;15-11-5-2-1-4-10(11)12(16)7-8-13(17)14-6-3-9-18-14;2*15-12(11-5-2-1-3-6-11)8-9-13(16)14-7-4-10-17-14;15-11(10-4-1-2-8-14-10)6-7-12(16)13-5-3-9-17-13/h2-7,10-11H,8-9H2,1H3;2-8,11H,9-10H2,1H3;1-8,11H,9-10H2;1-7,10-11H,8-9H2;2-6,9-10H,7-8H2,1H3;1-6,9,15H,7-8H2;2*1-7,10H,8-9H2;1-5,8-9H,6-7H2
InChIKeyFEMMXNNCLQGMLR-UHFFFAOYSA-N
MW2237.74 g/mol
LogP29.70
Rot. Bonds45

About 1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione

1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 158007698) has the molecular formula C132H117N5O19S5 and a molecular weight of 2237.74 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
PubChem CID158007698
Molecular FormulaC132H117N5O19S5
Molecular Weight2237.74 g/mol
Exact Mass2235.69
IUPAC Name1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)c2ccccn2)cc1.Cc1ccc(C(=O)CCC(=O)c2cccnc2)cc1.Cc1cccc(C(=O)CCC(=O)c2cccs2)c1.O=C(CCC(=O)c1ccccc1O)c1cccs1.O=C(CCC(=O)c1ccccn1)c1ccccc1.O=C(CCC(=O)c1cccnc1)c1ccccc1.O=C(CCC(=O)c1cccs1)c1ccccc1.O=C(CCC(=O)c1cccs1)c1ccccc1.O=C(CCC(=O)c1cccs1)c1ccccn1
InChIInChI=1S/2C16H15NO2.2C15H13NO2.C15H14O2S.C14H12O3S.2C14H12O2S.C13H11NO2S/c1-12-4-6-13(7-5-12)15(18)8-9-16(19)14-3-2-10-17-11-14;1-12-5-7-13(8-6-12)15(18)9-10-16(19)14-4-2-3-11-17-14;17-14(12-6-2-1-3-7-12)9-10-15(18)13-8-4-5-11-16-13;17-14(12-5-2-1-3-6-12)8-9-15(18)13-7-4-10-16-11-13;1-11-4-2-5-12(10-11)13(16)7-8-14(17)15-6-3-9-18-15;15-11-5-2-1-4-10(11)12(16)7-8-13(17)14-6-3-9-18-14;2*15-12(11-5-2-1-3-6-11)8-9-13(16)14-7-4-10-17-14;15-11(10-4-1-2-8-14-10)6-7-12(16)13-5-3-9-17-13/h2-7,10-11H,8-9H2,1H3;2-8,11H,9-10H2,1H3;1-8,11H,9-10H2;1-7,10-11H,8-9H2;2-6,9-10H,7-8H2,1H3;1-6,9,15H,7-8H2;2*1-7,10H,8-9H2;1-5,8-9H,6-7H2
InChIKeyFEMMXNNCLQGMLR-UHFFFAOYSA-N
XLogP29.70
TPSA391.94 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds45
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002237.74
LogP ≤ 529.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Analyze 1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione with MolForge

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Related Compounds

1-Tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;bis(2,5-dimethylpyridine);2,4-dimethylthiophene;2,5-dimethylthiophene;methane;4-methylbenzoic acid;6-methylpyridine-3-carboxylic acid;5-methylthiophene-2-carboxylic acid;5-methylthiophene-3-carboxylic acid;1,2,4-trimethylbenzene;1,4-xylene
CID 160357326
6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-(4-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
CID 160670076
1-Tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;bis(2,5-dimethylpyridine);2,4-dimethylthiophene;2,5-dimethylthiophene;4-methylbenzene-1,3-diol;4-methylbenzoic acid;4-methylphenol;6-methylpyridine-3-carboxylic acid;5-methylthiophene-2-carboxylic acid;5-methylthiophene-3-carboxylic acid;1,2,4-trimethylbenzene;1,4-xylene
CID 160815049
1-(2-Hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
CID 161162204

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione (CID 158007698) is 1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione is Cc1ccc(C(=O)CCC(=O)c2ccccn2)cc1.Cc1ccc(C(=O)CCC(=O)c2cccnc2)cc1.Cc1cccc(C(=O)CCC(=O)c2cccs2)c1.O=C(CCC(=O)c1ccccc1O)c1cccs1.O=C(CCC(=O)c1ccccn1)c1ccccc1.O=C(CCC(=O)c1cccnc1)c1ccccc1.O=C(CCC(=O)c1cccs1)c1ccccc1.O=C(CCC(=O)c1cccs1)c1ccccc1.O=C(CCC(=O)c1cccs1)c1ccccn1.
What is the InChIKey of 1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is FEMMXNNCLQGMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H15NO2.2C15H13NO2.C15H14O2S.C14H12O3S.2C14H12O2S.C13H11NO2S/c1-12-4-6-13(7-5-12)15(18)8-9-16(19)14-3-2-10-17-11-14;1-12-5-7-13(8-6-12)15(18)9-10-16(19)14-4-2-3-11-17-14;17-14(12-6-2-1-3-7-12)9-10-15(18)13-8-4-5-11-16-13;17-14(12-5-2-1-3-6-12)8-9-15(18)13-7-4-10-16-11-13;1-11-4-2-5-12(10-11)13(16)7-8-14(17)15-6-3-9-18-15;15-11-5-2-1-4-10(11)12(16)7-8-13(17)14-6-3-9-18-14;2*15-12(11-5-2-1-3-6-11)8-9-13(16)14-7-4-10-17-14;15-11(10-4-1-2-8-14-10)6-7-12(16)13-5-3-9-17-13/h2-7,10-11H,8-9H2,1H3;2-8,11H,9-10H2,1H3;1-8,11H,9-10H2;1-7,10-11H,8-9H2;2-6,9-10H,7-8H2,1H3;1-6,9,15H,7-8H2;2*1-7,10H,8-9H2;1-5,8-9H,6-7H2.
What are the key properties of 1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione?
1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 2237.74 g/mol, XLogP of 29.70, 45 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 158007698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).