5-[4-[[4-(3-carboxy-4-chloroanilino)phenyl]-chloro-phenylmethyl]anilino]-2-chlorobenzoic acid

C33H23Cl3N2O4 — CID 3828062

IUPAC5-[4-[[4-(3-carboxy-4-chloroanilino)phenyl]-chloro-phenylmethyl]anilino]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(Nc2ccc(C(Cl)(c3ccccc3)c3ccc(Nc4ccc(Cl)c(C(=O)O)c4)cc3)cc2)ccc1Cl
InChIInChI=1S/C33H23Cl3N2O4/c34-29-16-14-25(18-27(29)31(39)40)37-23-10-6-21(7-11-23)33(36,20-4-2-1-3-5-20)22-8-12-24(13-9-22)38-26-15-17-30(35)28(19-26)32(41)42/h1-19,37-38H,(H,39,40)(H,41,42)
InChIKeyXBBQRUDAAHWPBS-UHFFFAOYSA-N
MW617.92 g/mol
LogP9.41
Rot. Bonds9

About 5-[4-[[4-(3-carboxy-4-chloroanilino)phenyl]-chloro-phenylmethyl]anilino]-2-chlorobenzoic acid

5-[4-[[4-(3-carboxy-4-chloroanilino)phenyl]-chloro-phenylmethyl]anilino]-2-chlorobenzoic acid (PubChem CID 3828062) has the molecular formula C33H23Cl3N2O4 and a molecular weight of 617.92 g/mol. Its IUPAC name is 5-[4-[[4-(3-carboxy-4-chloroanilino)phenyl]-chloro-phenylmethyl]anilino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[4-[[4-(3-carboxy-4-chloroanilino)phenyl]-chloro-phenylmethyl]anilino]-2-chlorobenzoic acid
PubChem CID3828062
Molecular FormulaC33H23Cl3N2O4
Molecular Weight617.92 g/mol
Exact Mass616.07
IUPAC Name5-[4-[[4-(3-carboxy-4-chloroanilino)phenyl]-chloro-phenylmethyl]anilino]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(Nc2ccc(C(Cl)(c3ccccc3)c3ccc(Nc4ccc(Cl)c(C(=O)O)c4)cc3)cc2)ccc1Cl
InChIInChI=1S/C33H23Cl3N2O4/c34-29-16-14-25(18-27(29)31(39)40)37-23-10-6-21(7-11-23)33(36,20-4-2-1-3-5-20)22-8-12-24(13-9-22)38-26-15-17-30(35)28(19-26)32(41)42/h1-19,37-38H,(H,39,40)(H,41,42)
InChIKeyXBBQRUDAAHWPBS-UHFFFAOYSA-N
XLogP9.41
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.92
LogP ≤ 59.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-{[4-(2-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539499
3-[N-(4-chlorophenyl)amino]benzoic acid
CID 53324830
3-({2-[(2-Chlorobenzoyl)amino]-3-phenylacryloyl}amino)benzoic acid
CID 2270034
5-[[2-[(4-Tert-butylbenzoyl)amino]benzoyl]amino]-2-chlorobenzoic acid
CID 118714631
3-[4-[2-(3,4-Dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269695
2-[4-[2-(2-Chlorophenyl)ethyl]anilino]benzoic acid
CID 22269851
5-[4-[2-(3,4-Dichlorophenyl)ethyl]anilino]-2-fluorobenzoic acid
CID 44570989
2-[4-[3-(2-Chlorophenyl)propyl]anilino]benzoic acid
CID 44571161
5-[[4-[[4-[(3-Carboxy-4-chlorophenyl)amino]phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]amino]-2-chlorobenzoic acid
CID 73135
3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(3-phenylacetylamino-phenyl)-propionic acid
CID 44392102
CID 70266713
CID 70266713
3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(2,5-difluoroanilino)benzoic acid
CID 58034083

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(3-carboxy-4-chloroanilino)phenyl]-chloro-phenylmethyl]anilino]-2-chlorobenzoic acid?
The IUPAC name of 5-[4-[[4-(3-carboxy-4-chloroanilino)phenyl]-chloro-phenylmethyl]anilino]-2-chlorobenzoic acid (CID 3828062) is 5-[4-[[4-(3-carboxy-4-chloroanilino)phenyl]-chloro-phenylmethyl]anilino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[4-[[4-(3-carboxy-4-chloroanilino)phenyl]-chloro-phenylmethyl]anilino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[4-[[4-(3-carboxy-4-chloroanilino)phenyl]-chloro-phenylmethyl]anilino]-2-chlorobenzoic acid is O=C(O)c1cc(Nc2ccc(C(Cl)(c3ccccc3)c3ccc(Nc4ccc(Cl)c(C(=O)O)c4)cc3)cc2)ccc1Cl.
What is the InChIKey of 5-[4-[[4-(3-carboxy-4-chloroanilino)phenyl]-chloro-phenylmethyl]anilino]-2-chlorobenzoic acid?
The InChIKey is XBBQRUDAAHWPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23Cl3N2O4/c34-29-16-14-25(18-27(29)31(39)40)37-23-10-6-21(7-11-23)33(36,20-4-2-1-3-5-20)22-8-12-24(13-9-22)38-26-15-17-30(35)28(19-26)32(41)42/h1-19,37-38H,(H,39,40)(H,41,42).
What are the key properties of 5-[4-[[4-(3-carboxy-4-chloroanilino)phenyl]-chloro-phenylmethyl]anilino]-2-chlorobenzoic acid?
5-[4-[[4-(3-carboxy-4-chloroanilino)phenyl]-chloro-phenylmethyl]anilino]-2-chlorobenzoic acid has a molecular weight of 617.92 g/mol, XLogP of 9.41, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(3-carboxy-4-chloroanilino)phenyl]-chloro-phenylmethyl]anilino]-2-chlorobenzoic acid is sourced from PubChem (CID 3828062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).