5-[4-(4-chlorophenoxy)anilino]-3-(4-methylphenyl)-5-oxopentanoic acid

C24H22ClNO4 — CID 76901440

IUPAC5-[4-(4-chlorophenoxy)anilino]-3-(4-methylphenyl)-5-oxopentanoic acid
SMILESCc1ccc(C(CC(=O)O)CC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C24H22ClNO4/c1-16-2-4-17(5-3-16)18(15-24(28)29)14-23(27)26-20-8-12-22(13-9-20)30-21-10-6-19(25)7-11-21/h2-13,18H,14-15H2,1H3,(H,26,27)(H,28,29)
InChIKeyWOTDIFKPTDYJBL-UHFFFAOYSA-N
MW423.90 g/mol
LogP6.03
Rot. Bonds8

About 5-[4-(4-chlorophenoxy)anilino]-3-(4-methylphenyl)-5-oxopentanoic acid

5-[4-(4-chlorophenoxy)anilino]-3-(4-methylphenyl)-5-oxopentanoic acid (PubChem CID 76901440) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is 5-[4-(4-chlorophenoxy)anilino]-3-(4-methylphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(4-chlorophenoxy)anilino]-3-(4-methylphenyl)-5-oxopentanoic acid
PubChem CID76901440
Molecular FormulaC24H22ClNO4
Molecular Weight423.90 g/mol
Exact Mass423.12
IUPAC Name5-[4-(4-chlorophenoxy)anilino]-3-(4-methylphenyl)-5-oxopentanoic acid
SMILESCc1ccc(C(CC(=O)O)CC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C24H22ClNO4/c1-16-2-4-17(5-3-16)18(15-24(28)29)14-23(27)26-20-8-12-22(13-9-20)30-21-10-6-19(25)7-11-21/h2-13,18H,14-15H2,1H3,(H,26,27)(H,28,29)
InChIKeyWOTDIFKPTDYJBL-UHFFFAOYSA-N
XLogP6.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-methoxyanilino)-5-oxo-3-phenylpentanoic acid
CID 2812800
3-acetamido-3-(4-chlorophenyl)-N-(4-methylphenyl)propanamide
CID 51194875
3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82132170
3-acetamido-N-[4-(4-methylphenoxy)phenyl]-3-phenylpropanamide
CID 24636973
(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 44516385
5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
CID 2826171
5-anilino-5-oxo-3-phenylpentanoic acid
CID 2812279
2-chloro-N-[4-(4-chlorophenoxy)phenyl]acetamide
CID 2782070
5-(5-chloro-2-hydroxyanilino)-3-(4-chlorophenyl)-5-oxopentanoic acid
CID 66759860
3-chloro-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 43168007
2-(methylamino)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 18084877
3-acetamido-3-(4-chlorophenyl)-N-(4-methoxyphenyl)propanamide
CID 46689011

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenoxy)anilino]-3-(4-methylphenyl)-5-oxopentanoic acid?
The IUPAC name of 5-[4-(4-chlorophenoxy)anilino]-3-(4-methylphenyl)-5-oxopentanoic acid (CID 76901440) is 5-[4-(4-chlorophenoxy)anilino]-3-(4-methylphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(4-chlorophenoxy)anilino]-3-(4-methylphenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(4-chlorophenoxy)anilino]-3-(4-methylphenyl)-5-oxopentanoic acid is Cc1ccc(C(CC(=O)O)CC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 5-[4-(4-chlorophenoxy)anilino]-3-(4-methylphenyl)-5-oxopentanoic acid?
The InChIKey is WOTDIFKPTDYJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4/c1-16-2-4-17(5-3-16)18(15-24(28)29)14-23(27)26-20-8-12-22(13-9-20)30-21-10-6-19(25)7-11-21/h2-13,18H,14-15H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 5-[4-(4-chlorophenoxy)anilino]-3-(4-methylphenyl)-5-oxopentanoic acid?
5-[4-(4-chlorophenoxy)anilino]-3-(4-methylphenyl)-5-oxopentanoic acid has a molecular weight of 423.90 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenoxy)anilino]-3-(4-methylphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 76901440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).