4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;pyridine-4-carbaldehyde;thiophene-3-carbaldehyde

C63H60N2O10S — CID 160552449

IUPAC4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;pyridine-4-carbaldehyde;thiophene-3-carbaldehyde
SMILESCC(C)(C)c1ccc(C=O)cc1.Cc1ccc(C)c(C=O)c1.Cc1ccccc1C=O.O=Cc1ccc(Oc2ccccc2)cc1.O=Cc1cccnc1.O=Cc1ccncc1.O=Cc1ccoc1.O=Cc1ccsc1
InChIInChI=1S/C13H10O2.C11H14O.C9H10O.C8H8O.2C6H5NO.C5H4O2.C5H4OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;1-11(2,3)10-6-4-9(8-12)5-7-10;1-7-3-4-8(2)9(5-7)6-10;1-7-4-2-3-5-8(7)6-9;8-5-6-1-3-7-4-2-6;8-5-6-2-1-3-7-4-6;2*6-3-5-1-2-7-4-5/h1-10H;4-8H,1-3H3;3-6H,1-2H3;2-6H,1H3;2*1-5H;2*1-4H
InChIKeyQYGFQFWAXAVYHI-UHFFFAOYSA-N
MW1037.24 g/mol
LogP14.45
Rot. Bonds10

About 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;pyridine-4-carbaldehyde;thiophene-3-carbaldehyde

4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;pyridine-4-carbaldehyde;thiophene-3-carbaldehyde (PubChem CID 160552449) has the molecular formula C63H60N2O10S and a molecular weight of 1037.24 g/mol. Its IUPAC name is 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;pyridine-4-carbaldehyde;thiophene-3-carbaldehyde.

Molecular Properties

Compound Name4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;pyridine-4-carbaldehyde;thiophene-3-carbaldehyde
PubChem CID160552449
Molecular FormulaC63H60N2O10S
Molecular Weight1037.24 g/mol
Exact Mass1036.40
IUPAC Name4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;pyridine-4-carbaldehyde;thiophene-3-carbaldehyde
SMILESCC(C)(C)c1ccc(C=O)cc1.Cc1ccc(C)c(C=O)c1.Cc1ccccc1C=O.O=Cc1ccc(Oc2ccccc2)cc1.O=Cc1cccnc1.O=Cc1ccncc1.O=Cc1ccoc1.O=Cc1ccsc1
InChIInChI=1S/C13H10O2.C11H14O.C9H10O.C8H8O.2C6H5NO.C5H4O2.C5H4OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;1-11(2,3)10-6-4-9(8-12)5-7-10;1-7-3-4-8(2)9(5-7)6-10;1-7-4-2-3-5-8(7)6-9;8-5-6-1-3-7-4-2-6;8-5-6-2-1-3-7-4-6;2*6-3-5-1-2-7-4-5/h1-10H;4-8H,1-3H3;3-6H,1-2H3;2-6H,1H3;2*1-5H;2*1-4H
InChIKeyQYGFQFWAXAVYHI-UHFFFAOYSA-N
XLogP14.45
TPSA184.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.24
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;pyridine-4-carbaldehyde;thiophene-3-carbaldehyde with MolForge

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Related Compounds

4,4,4-Trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione;4,4,4-trifluoro-1-phenylbutane-1,3-dione;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
CID 157475025
2-[2-[2-(9-Naphthalen-2-ylanthracen-1-yl)furan-3-yl]thiophen-3-yl]-3-pyridin-3-ylpyridine
CID 53698269
1-(Furan-2-yl)-4-phenyl-8-pyridin-3-yl-5-thiophen-2-ylanthracene-9,10-dione
CID 145474352
3-(5-Formyl-6-hydroxynaphthalen-2-yl)benzoic acid;6-(furan-3-yl)-2-hydroxynaphthalene-1-carbaldehyde;2-hydroxy-6-[4-(hydroxymethyl)phenyl]naphthalene-1-carbaldehyde;2-hydroxy-6-isoquinolin-4-ylnaphthalene-1-carbaldehyde;2-hydroxy-6-(6-methoxy-3-pyridinyl)naphthalene-1-carbaldehyde;2-hydroxy-6-thiophen-3-ylnaphthalene-1-carbaldehyde
CID 157322557
Ethane;furan;pyridine;thiophene;toluene;1,2,3-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 157590119
6-Tert-butylpyridine-3-carbaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde
CID 158276877
dibenzofuran;ethane;methane;2-methylfuran;2-methylthiophene;phenanthrene;pyridine;(E)-stilbene;1,3,5-triphenylbenzene
CID 158536471
Benzene;2,2-dimethylbutane;tris(3,3-dimethylbutan-2-one);3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-phenylpentan-3-one;2,2-dimethylpropylbenzene;ethane;furan;pyridine;thiophene
CID 158754093
anthracene;dibenzofuran;ethane;furan;methane;phenanthrene;pyridine;(E)-stilbene;thiophene;1,3,5-triphenylbenzene
CID 158996154
Benzene;1,1'-biphenyl;ethane;furan;naphthalene;1-naphthalen-1-ylnaphthalene;1-naphthalen-2-ylnaphthalene;2-naphthalen-2-ylnaphthalene;1-phenylnaphthalene;2-phenylnaphthalene;pyridine;thiophene
CID 159658178
anthracene;dibenzofuran;ethane;furan;methane;phenanthrene;pyridine;(E)-stilbene;thiophene;1,3,5-triphenylbenzene
CID 159779110
Benzene;1,1'-biphenyl;furan;naphthalene;phenoxybenzene;pyridine;thiophene
CID 160948528

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;pyridine-4-carbaldehyde;thiophene-3-carbaldehyde?
The IUPAC name of 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;pyridine-4-carbaldehyde;thiophene-3-carbaldehyde (CID 160552449) is 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;pyridine-4-carbaldehyde;thiophene-3-carbaldehyde.
What is the SMILES notation for 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;pyridine-4-carbaldehyde;thiophene-3-carbaldehyde?
The canonical SMILES for 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;pyridine-4-carbaldehyde;thiophene-3-carbaldehyde is CC(C)(C)c1ccc(C=O)cc1.Cc1ccc(C)c(C=O)c1.Cc1ccccc1C=O.O=Cc1ccc(Oc2ccccc2)cc1.O=Cc1cccnc1.O=Cc1ccncc1.O=Cc1ccoc1.O=Cc1ccsc1.
What is the InChIKey of 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;pyridine-4-carbaldehyde;thiophene-3-carbaldehyde?
The InChIKey is QYGFQFWAXAVYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2.C11H14O.C9H10O.C8H8O.2C6H5NO.C5H4O2.C5H4OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;1-11(2,3)10-6-4-9(8-12)5-7-10;1-7-3-4-8(2)9(5-7)6-10;1-7-4-2-3-5-8(7)6-9;8-5-6-1-3-7-4-2-6;8-5-6-2-1-3-7-4-6;2*6-3-5-1-2-7-4-5/h1-10H;4-8H,1-3H3;3-6H,1-2H3;2-6H,1H3;2*1-5H;2*1-4H.
What are the key properties of 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;pyridine-4-carbaldehyde;thiophene-3-carbaldehyde?
4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;pyridine-4-carbaldehyde;thiophene-3-carbaldehyde has a molecular weight of 1037.24 g/mol, XLogP of 14.45, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;pyridine-4-carbaldehyde;thiophene-3-carbaldehyde is sourced from PubChem (CID 160552449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).