tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C50H60O10 — CID 158900701

IUPACtert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1C.COc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc1C
InChIInChI=1S/C27H34O5.C23H26O5/c1-17-16-21(11-13-23(17)30-9)22(28)12-10-20-14-18(2)24(19(3)15-20)31-27(7,8)25(29)32-26(4,5)6;1-14-13-18(8-10-20(14)27-6)19(24)9-7-17-11-15(2)21(16(3)12-17)28-23(4,5)22(25)26/h10-16H,1-9H3;7-13H,1-6H3,(H,25,26)/b12-10+;9-7+
InChIKeyJFKDSGISJGGLNB-JOLKVFEVSA-N
MW821.02 g/mol
LogP10.77
Rot. Bonds14

About tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 158900701) has the molecular formula C50H60O10 and a molecular weight of 821.02 g/mol. Its IUPAC name is tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Nametert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID158900701
Molecular FormulaC50H60O10
Molecular Weight821.02 g/mol
Exact Mass820.42
IUPAC Nametert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1C.COc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc1C
InChIInChI=1S/C27H34O5.C23H26O5/c1-17-16-21(11-13-23(17)30-9)22(28)12-10-20-14-18(2)24(19(3)15-20)31-27(7,8)25(29)32-26(4,5)6;1-14-13-18(8-10-20(14)27-6)19(24)9-7-17-11-15(2)21(16(3)12-17)28-23(4,5)22(25)26/h10-16H,1-9H3;7-13H,1-6H3,(H,25,26)/b12-10+;9-7+
InChIKeyJFKDSGISJGGLNB-JOLKVFEVSA-N
XLogP10.77
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.02
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 91602280
tert-butyl 2-[4-[(E)-3-(3,5-dimethyl-4-nitrosophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 143084082
2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 69055053
(E)-1-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10712323
2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 137470407
tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 161301282
(E)-3-(4-hydroxyphenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39366987
2-[2,6-dimethyl-4-[(E)-3-(2-methylsulfanyl-1-benzothiophen-5-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146607236
propan-2-yl 2-[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 89356556
(E)-3-(4-methoxy-3-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 24582564
2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 11485512
tert-butyl 2-[2,6-dimethyl-4-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one
CID 158540628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 158900701) is tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is COc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1C.COc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc1C.
What is the InChIKey of tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is JFKDSGISJGGLNB-JOLKVFEVSA-N. The full InChI is InChI=1S/C27H34O5.C23H26O5/c1-17-16-21(11-13-23(17)30-9)22(28)12-10-20-14-18(2)24(19(3)15-20)31-27(7,8)25(29)32-26(4,5)6;1-14-13-18(8-10-20(14)27-6)19(24)9-7-17-11-15(2)21(16(3)12-17)28-23(4,5)22(25)26/h10-16H,1-9H3;7-13H,1-6H3,(H,25,26)/b12-10+;9-7+.
What are the key properties of tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 821.02 g/mol, XLogP of 10.77, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 158900701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).