4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethyl]-4-oxobutanoic acid

C29H28ClNO6 — CID 70149660

IUPAC4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethyl]-4-oxobutanoic acid
SMILESCCOC(=O)CNC(=O)c1ccccc1CCC(CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C29H28ClNO6/c1-2-37-27(33)18-31-28(34)25-6-4-3-5-21(25)9-12-23(29(35)36)17-26(32)22-10-7-19(8-11-22)20-13-15-24(30)16-14-20/h3-8,10-11,13-16,23H,2,9,12,17-18H2,1H3,(H,31,34)(H,35,36)
InChIKeyLMNFEZPHMAEIKB-UHFFFAOYSA-N
MW522.00 g/mol
LogP5.21
Rot. Bonds12

About 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethyl]-4-oxobutanoic acid

4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethyl]-4-oxobutanoic acid (PubChem CID 70149660) has the molecular formula C29H28ClNO6 and a molecular weight of 522.00 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethyl]-4-oxobutanoic acid
PubChem CID70149660
Molecular FormulaC29H28ClNO6
Molecular Weight522.00 g/mol
Exact Mass521.16
IUPAC Name4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethyl]-4-oxobutanoic acid
SMILESCCOC(=O)CNC(=O)c1ccccc1CCC(CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C29H28ClNO6/c1-2-37-27(33)18-31-28(34)25-6-4-3-5-21(25)9-12-23(29(35)36)17-26(32)22-10-7-19(8-11-22)20-13-15-24(30)16-14-20/h3-8,10-11,13-16,23H,2,9,12,17-18H2,1H3,(H,31,34)(H,35,36)
InChIKeyLMNFEZPHMAEIKB-UHFFFAOYSA-N
XLogP5.21
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethyl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-(2-ethoxyethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid
CID 18978930
2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid
CID 70097340
4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314276
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 15389685
4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid
CID 139902391
ethyl 2-[[2-(4-phenylphenyl)acetyl]amino]acetate
CID 163761967
4-chloro-N-[2-oxo-2-(4-phenylphenyl)ethyl]benzamide
CID 732485
ethyl 3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 11695630
ethyl 2-[[2-(ethylamino)benzoyl]amino]acetate
CID 55177471
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-3-phenylpentanoic acid
CID 70063150
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 67805260
(2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid
CID 54327915

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethyl]-4-oxobutanoic acid (CID 70149660) is 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethyl]-4-oxobutanoic acid is CCOC(=O)CNC(=O)c1ccccc1CCC(CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethyl]-4-oxobutanoic acid?
The InChIKey is LMNFEZPHMAEIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO6/c1-2-37-27(33)18-31-28(34)25-6-4-3-5-21(25)9-12-23(29(35)36)17-26(32)22-10-7-19(8-11-22)20-13-15-24(30)16-14-20/h3-8,10-11,13-16,23H,2,9,12,17-18H2,1H3,(H,31,34)(H,35,36).
What are the key properties of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethyl]-4-oxobutanoic acid?
4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethyl]-4-oxobutanoic acid has a molecular weight of 522.00 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethyl]-4-oxobutanoic acid is sourced from PubChem (CID 70149660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).