2-[2-(3-cyanoanilino)-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid

C25H20N2O4 — CID 10179889

IUPAC2-[2-(3-cyanoanilino)-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid
SMILESN#Cc1cccc(NC(=O)CC(CC(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)c1
InChIInChI=1S/C25H20N2O4/c26-16-17-5-4-8-22(13-17)27-24(29)15-21(25(30)31)14-23(28)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-13,21H,14-15H2,(H,27,29)(H,30,31)
InChIKeyRJNLJNDPVKTXBA-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.53
Rot. Bonds8

About 2-[2-(3-cyanoanilino)-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid

2-[2-(3-cyanoanilino)-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid (PubChem CID 10179889) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[2-(3-cyanoanilino)-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid.

Molecular Properties

Compound Name2-[2-(3-cyanoanilino)-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid
PubChem CID10179889
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name2-[2-(3-cyanoanilino)-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid
SMILESN#Cc1cccc(NC(=O)CC(CC(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)c1
InChIInChI=1S/C25H20N2O4/c26-16-17-5-4-8-22(13-17)27-24(29)15-21(25(30)31)14-23(28)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-13,21H,14-15H2,(H,27,29)(H,30,31)
InChIKeyRJNLJNDPVKTXBA-UHFFFAOYSA-N
XLogP4.53
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide
CID 90213286
N-(3-cyanophenyl)-2-phenylacetamide
CID 729975
[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 8921393
2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid
CID 53368897
N-(3-cyanophenyl)-N'-[(2R)-1-oxo-1-phenylpropan-2-yl]butanediamide
CID 95287367
[2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate
CID 55884950
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987
N-(3-cyanophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309828
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129
3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile
CID 13223976
3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile
CID 82119294
N-(3-cyanophenyl)-9-oxofluorene-2-carboxamide
CID 42091649

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyanoanilino)-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid?
The IUPAC name of 2-[2-(3-cyanoanilino)-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid (CID 10179889) is 2-[2-(3-cyanoanilino)-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid.
What is the SMILES notation for 2-[2-(3-cyanoanilino)-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid?
The canonical SMILES for 2-[2-(3-cyanoanilino)-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid is N#Cc1cccc(NC(=O)CC(CC(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)c1.
What is the InChIKey of 2-[2-(3-cyanoanilino)-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid?
The InChIKey is RJNLJNDPVKTXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c26-16-17-5-4-8-22(13-17)27-24(29)15-21(25(30)31)14-23(28)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-13,21H,14-15H2,(H,27,29)(H,30,31).
What are the key properties of 2-[2-(3-cyanoanilino)-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid?
2-[2-(3-cyanoanilino)-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid has a molecular weight of 412.45 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyanoanilino)-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid is sourced from PubChem (CID 10179889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).