4-[2-[[4-chloro-3-(3-chloro-5-cyanophenyl)phenyl]methylamino]-2-oxoethyl]benzoic acid

C23H16Cl2N2O3 — CID 175264830

IUPAC4-[2-[[4-chloro-3-(3-chloro-5-cyanophenyl)phenyl]methylamino]-2-oxoethyl]benzoic acid
SMILESN#Cc1cc(Cl)cc(-c2cc(CNC(=O)Cc3ccc(C(=O)O)cc3)ccc2Cl)c1
InChIInChI=1S/C23H16Cl2N2O3/c24-19-8-16(12-26)7-18(11-19)20-9-15(3-6-21(20)25)13-27-22(28)10-14-1-4-17(5-2-14)23(29)30/h1-9,11H,10,13H2,(H,27,28)(H,29,30)
InChIKeyWKTFBMHPSCGOTR-UHFFFAOYSA-N
MW439.30 g/mol
LogP5.09
Rot. Bonds6

About 4-[2-[[4-chloro-3-(3-chloro-5-cyanophenyl)phenyl]methylamino]-2-oxoethyl]benzoic acid

4-[2-[[4-chloro-3-(3-chloro-5-cyanophenyl)phenyl]methylamino]-2-oxoethyl]benzoic acid (PubChem CID 175264830) has the molecular formula C23H16Cl2N2O3 and a molecular weight of 439.30 g/mol. Its IUPAC name is 4-[2-[[4-chloro-3-(3-chloro-5-cyanophenyl)phenyl]methylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[4-chloro-3-(3-chloro-5-cyanophenyl)phenyl]methylamino]-2-oxoethyl]benzoic acid
PubChem CID175264830
Molecular FormulaC23H16Cl2N2O3
Molecular Weight439.30 g/mol
Exact Mass438.05
IUPAC Name4-[2-[[4-chloro-3-(3-chloro-5-cyanophenyl)phenyl]methylamino]-2-oxoethyl]benzoic acid
SMILESN#Cc1cc(Cl)cc(-c2cc(CNC(=O)Cc3ccc(C(=O)O)cc3)ccc2Cl)c1
InChIInChI=1S/C23H16Cl2N2O3/c24-19-8-16(12-26)7-18(11-19)20-9-15(3-6-21(20)25)13-27-22(28)10-14-1-4-17(5-2-14)23(29)30/h1-9,11H,10,13H2,(H,27,28)(H,29,30)
InChIKeyWKTFBMHPSCGOTR-UHFFFAOYSA-N
XLogP5.09
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.30
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[[4-chloro-3-(3-chloro-5-cyanophenyl)phenyl]methylamino]-2-oxoethyl]benzoic acid with MolForge

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Related Compounds

4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid
CID 123975807
2-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]acetamide
CID 46587399
4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid
CID 3924196
2-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]acetamide
CID 62503408
5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 67479389
N-[(4-cyanophenyl)methyl]-2-(2,6-dichlorophenyl)acetamide
CID 46587432
N-[(4-chloro-3-cyanophenyl)methyl]butanamide
CID 129091681
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 46924921
N-benzyl-2-[4-(3-cyano-5-nitrophenyl)phenyl]acetamide
CID 171473708
7-chloro-8-(4-cyanophenyl)naphthalene-2-carboxylic acid
CID 58553230
4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid
CID 103790087
2-(4-bromophenyl)-N-[(4-cyanophenyl)methyl]acetamide
CID 46591143

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-chloro-3-(3-chloro-5-cyanophenyl)phenyl]methylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[[4-chloro-3-(3-chloro-5-cyanophenyl)phenyl]methylamino]-2-oxoethyl]benzoic acid (CID 175264830) is 4-[2-[[4-chloro-3-(3-chloro-5-cyanophenyl)phenyl]methylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[4-chloro-3-(3-chloro-5-cyanophenyl)phenyl]methylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[[4-chloro-3-(3-chloro-5-cyanophenyl)phenyl]methylamino]-2-oxoethyl]benzoic acid is N#Cc1cc(Cl)cc(-c2cc(CNC(=O)Cc3ccc(C(=O)O)cc3)ccc2Cl)c1.
What is the InChIKey of 4-[2-[[4-chloro-3-(3-chloro-5-cyanophenyl)phenyl]methylamino]-2-oxoethyl]benzoic acid?
The InChIKey is WKTFBMHPSCGOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O3/c24-19-8-16(12-26)7-18(11-19)20-9-15(3-6-21(20)25)13-27-22(28)10-14-1-4-17(5-2-14)23(29)30/h1-9,11H,10,13H2,(H,27,28)(H,29,30).
What are the key properties of 4-[2-[[4-chloro-3-(3-chloro-5-cyanophenyl)phenyl]methylamino]-2-oxoethyl]benzoic acid?
4-[2-[[4-chloro-3-(3-chloro-5-cyanophenyl)phenyl]methylamino]-2-oxoethyl]benzoic acid has a molecular weight of 439.30 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-chloro-3-(3-chloro-5-cyanophenyl)phenyl]methylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 175264830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).