2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid

C25H23NO5 — CID 10295441

IUPAC2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)CC(CC(=O)Nc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C25H23NO5/c1-31-22-13-11-18(12-14-22)17-7-9-19(10-8-17)23(27)15-20(25(29)30)16-24(28)26-21-5-3-2-4-6-21/h2-14,20H,15-16H2,1H3,(H,26,28)(H,29,30)
InChIKeyUEBFRCBCEZXUKC-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.66
Rot. Bonds9

About 2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid

2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid (PubChem CID 10295441) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid
PubChem CID10295441
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)CC(CC(=O)Nc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C25H23NO5/c1-31-22-13-11-18(12-14-22)17-7-9-19(10-8-17)23(27)15-20(25(29)30)16-24(28)26-21-5-3-2-4-6-21/h2-14,20H,15-16H2,1H3,(H,26,28)(H,29,30)
InChIKeyUEBFRCBCEZXUKC-UHFFFAOYSA-N
XLogP4.66
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 10139307
(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 157441521
2-[2-(3-cyanoanilino)-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 10179889
N-(4-anilinophenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 52710157
(3S)-3-amino-3-(4-methoxyphenyl)-N-phenylpropanamide
CID 101486990
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641
N,3-bis(4-methoxyphenyl)-3-oxopropanamide
CID 23763529
2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid
CID 10142773
[2-(4-methoxyphenyl)-2-oxoethyl] N-phenylcarbamate
CID 58710916
(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 1075184
2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 3133546
(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95389057

Frequently Asked Questions

What is the IUPAC name of 2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid (CID 10295441) is 2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid is COc1ccc(-c2ccc(C(=O)CC(CC(=O)Nc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid?
The InChIKey is UEBFRCBCEZXUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-31-22-13-11-18(12-14-22)17-7-9-19(10-8-17)23(27)15-20(25(29)30)16-24(28)26-21-5-3-2-4-6-21/h2-14,20H,15-16H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid?
2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid has a molecular weight of 417.46 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 10295441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).