4-cyano-4-[5-methoxy-2-(4-methoxybenzoyl)phenyl]butanoic acid

C20H19NO5 — CID 57229905

IUPAC4-cyano-4-[5-methoxy-2-(4-methoxybenzoyl)phenyl]butanoic acid
SMILESCOc1ccc(C(=O)c2ccc(OC)cc2C(C#N)CCC(=O)O)cc1
InChIInChI=1S/C20H19NO5/c1-25-15-6-3-13(4-7-15)20(24)17-9-8-16(26-2)11-18(17)14(12-21)5-10-19(22)23/h3-4,6-9,11,14H,5,10H2,1-2H3,(H,22,23)
InChIKeyLTPTYUIOYOZHSX-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.41
Rot. Bonds8

About 4-cyano-4-[5-methoxy-2-(4-methoxybenzoyl)phenyl]butanoic acid

4-cyano-4-[5-methoxy-2-(4-methoxybenzoyl)phenyl]butanoic acid (PubChem CID 57229905) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-cyano-4-[5-methoxy-2-(4-methoxybenzoyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-cyano-4-[5-methoxy-2-(4-methoxybenzoyl)phenyl]butanoic acid
PubChem CID57229905
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name4-cyano-4-[5-methoxy-2-(4-methoxybenzoyl)phenyl]butanoic acid
SMILESCOc1ccc(C(=O)c2ccc(OC)cc2C(C#N)CCC(=O)O)cc1
InChIInChI=1S/C20H19NO5/c1-25-15-6-3-13(4-7-15)20(24)17-9-8-16(26-2)11-18(17)14(12-21)5-10-19(22)23/h3-4,6-9,11,14H,5,10H2,1-2H3,(H,22,23)
InChIKeyLTPTYUIOYOZHSX-UHFFFAOYSA-N
XLogP3.41
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid
CID 82129347
4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112519287
4-(2,5-dimethoxyphenyl)-4-hydroxybutanoic acid
CID 6493924
(3,5-dimethoxyphenyl)-(4-methoxy-2-methylphenyl)methanone
CID 114965510
4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid
CID 112510611
bis(4-methoxy-2-propan-2-ylphenyl)methanone
CID 139968368
5-(4-methoxy-2-propan-2-ylphenyl)-5-oxopentanoic acid
CID 82054166
(4-ethoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561120
(4-methoxyphenyl)-(2-propan-2-ylphenyl)methanone
CID 23404431
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745
5-methoxy-2-[4-(methoxymethyl)benzoyl]benzoic acid
CID 69214250
4-hydroxy-4-(4-methoxyphenyl)butanoic acid
CID 4193826

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-[5-methoxy-2-(4-methoxybenzoyl)phenyl]butanoic acid?
The IUPAC name of 4-cyano-4-[5-methoxy-2-(4-methoxybenzoyl)phenyl]butanoic acid (CID 57229905) is 4-cyano-4-[5-methoxy-2-(4-methoxybenzoyl)phenyl]butanoic acid.
What is the SMILES notation for 4-cyano-4-[5-methoxy-2-(4-methoxybenzoyl)phenyl]butanoic acid?
The canonical SMILES for 4-cyano-4-[5-methoxy-2-(4-methoxybenzoyl)phenyl]butanoic acid is COc1ccc(C(=O)c2ccc(OC)cc2C(C#N)CCC(=O)O)cc1.
What is the InChIKey of 4-cyano-4-[5-methoxy-2-(4-methoxybenzoyl)phenyl]butanoic acid?
The InChIKey is LTPTYUIOYOZHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-25-15-6-3-13(4-7-15)20(24)17-9-8-16(26-2)11-18(17)14(12-21)5-10-19(22)23/h3-4,6-9,11,14H,5,10H2,1-2H3,(H,22,23).
What are the key properties of 4-cyano-4-[5-methoxy-2-(4-methoxybenzoyl)phenyl]butanoic acid?
4-cyano-4-[5-methoxy-2-(4-methoxybenzoyl)phenyl]butanoic acid has a molecular weight of 353.37 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-[5-methoxy-2-(4-methoxybenzoyl)phenyl]butanoic acid is sourced from PubChem (CID 57229905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).