3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;2-[5-(1,2-dihydroxyethyl)-2-methylphenyl]-5-methylbenzonitrile

C34H32N2O6 — CID 158744875

IUPAC3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;2-[5-(1,2-dihydroxyethyl)-2-methylphenyl]-5-methylbenzonitrile
SMILESCc1ccc(-c2cc(C(=O)O)cc(C(O)CO)c2)c(C#N)c1.Cc1ccc(-c2cc(C(O)CO)ccc2C)c(C#N)c1
InChIInChI=1S/C17H15NO4.C17H17NO2/c1-10-2-3-15(14(4-10)8-18)11-5-12(16(20)9-19)7-13(6-11)17(21)22;1-11-3-6-15(14(7-11)9-18)16-8-13(17(20)10-19)5-4-12(16)2/h2-7,16,19-20H,9H2,1H3,(H,21,22);3-8,17,19-20H,10H2,1-2H3
InChIKeyIMTKOTDAEUBEDY-UHFFFAOYSA-N
MW564.64 g/mol
LogP5.13
Rot. Bonds7

About 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;2-[5-(1,2-dihydroxyethyl)-2-methylphenyl]-5-methylbenzonitrile

3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;2-[5-(1,2-dihydroxyethyl)-2-methylphenyl]-5-methylbenzonitrile (PubChem CID 158744875) has the molecular formula C34H32N2O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;2-[5-(1,2-dihydroxyethyl)-2-methylphenyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;2-[5-(1,2-dihydroxyethyl)-2-methylphenyl]-5-methylbenzonitrile
PubChem CID158744875
Molecular FormulaC34H32N2O6
Molecular Weight564.64 g/mol
Exact Mass564.23
IUPAC Name3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;2-[5-(1,2-dihydroxyethyl)-2-methylphenyl]-5-methylbenzonitrile
SMILESCc1ccc(-c2cc(C(=O)O)cc(C(O)CO)c2)c(C#N)c1.Cc1ccc(-c2cc(C(O)CO)ccc2C)c(C#N)c1
InChIInChI=1S/C17H15NO4.C17H17NO2/c1-10-2-3-15(14(4-10)8-18)11-5-12(16(20)9-19)7-13(6-11)17(21)22;1-11-3-6-15(14(7-11)9-18)16-8-13(17(20)10-19)5-4-12(16)2/h2-7,16,19-20H,9H2,1H3,(H,21,22);3-8,17,19-20H,10H2,1-2H3
InChIKeyIMTKOTDAEUBEDY-UHFFFAOYSA-N
XLogP5.13
TPSA165.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid
CID 67523195
3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate
CID 161236097
2-(3,5-dimethylphenyl)-5-methylbenzonitrile
CID 91665753
3-(2-cyano-4-methylphenyl)-5-(4-methyl-2-oxopiperazin-1-yl)benzoic acid
CID 68657056
3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate
CID 158148427
2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile
CID 160621649
5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid
CID 70203209
5-(1-hydroxyethyl)-2-phenylbenzonitrile
CID 67456846
6-methylazulene-2-carboxylic acid
CID 57055895
3-(2,5-dimethylphenyl)benzoic acid
CID 39246828
3-cyano-4-methylbenzoic acid
CID 10012188
5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid
CID 172907958

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;2-[5-(1,2-dihydroxyethyl)-2-methylphenyl]-5-methylbenzonitrile?
The IUPAC name of 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;2-[5-(1,2-dihydroxyethyl)-2-methylphenyl]-5-methylbenzonitrile (CID 158744875) is 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;2-[5-(1,2-dihydroxyethyl)-2-methylphenyl]-5-methylbenzonitrile.
What is the SMILES notation for 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;2-[5-(1,2-dihydroxyethyl)-2-methylphenyl]-5-methylbenzonitrile?
The canonical SMILES for 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;2-[5-(1,2-dihydroxyethyl)-2-methylphenyl]-5-methylbenzonitrile is Cc1ccc(-c2cc(C(=O)O)cc(C(O)CO)c2)c(C#N)c1.Cc1ccc(-c2cc(C(O)CO)ccc2C)c(C#N)c1.
What is the InChIKey of 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;2-[5-(1,2-dihydroxyethyl)-2-methylphenyl]-5-methylbenzonitrile?
The InChIKey is IMTKOTDAEUBEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4.C17H17NO2/c1-10-2-3-15(14(4-10)8-18)11-5-12(16(20)9-19)7-13(6-11)17(21)22;1-11-3-6-15(14(7-11)9-18)16-8-13(17(20)10-19)5-4-12(16)2/h2-7,16,19-20H,9H2,1H3,(H,21,22);3-8,17,19-20H,10H2,1-2H3.
What are the key properties of 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;2-[5-(1,2-dihydroxyethyl)-2-methylphenyl]-5-methylbenzonitrile?
3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;2-[5-(1,2-dihydroxyethyl)-2-methylphenyl]-5-methylbenzonitrile has a molecular weight of 564.64 g/mol, XLogP of 5.13, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;2-[5-(1,2-dihydroxyethyl)-2-methylphenyl]-5-methylbenzonitrile is sourced from PubChem (CID 158744875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).