3-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid

C21H17Cl2NO2 — CID 22269695

IUPAC3-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc(CCc3ccc(Cl)c(Cl)c3)cc2)c1
InChIInChI=1S/C21H17Cl2NO2/c22-19-11-8-15(12-20(19)23)5-4-14-6-9-17(10-7-14)24-18-3-1-2-16(13-18)21(25)26/h1-3,6-13,24H,4-5H2,(H,25,26)
InChIKeyRLFFUSYXYSTBGD-UHFFFAOYSA-N
MW386.28 g/mol
LogP6.22
Rot. Bonds6

About 3-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid

3-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid (PubChem CID 22269695) has the molecular formula C21H17Cl2NO2 and a molecular weight of 386.28 g/mol. Its IUPAC name is 3-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid.

Molecular Properties

Compound Name3-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid
PubChem CID22269695
Molecular FormulaC21H17Cl2NO2
Molecular Weight386.28 g/mol
Exact Mass385.06
IUPAC Name3-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc(CCc3ccc(Cl)c(Cl)c3)cc2)c1
InChIInChI=1S/C21H17Cl2NO2/c22-19-11-8-15(12-20(19)23)5-4-14-6-9-17(10-7-14)24-18-3-1-2-16(13-18)21(25)26/h1-3,6-13,24H,4-5H2,(H,25,26)
InChIKeyRLFFUSYXYSTBGD-UHFFFAOYSA-N
XLogP6.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.28
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

PD-118057
CID 9864959
5-[4-[[4-(3-Carboxy-4-chloroanilino)phenyl]-chloro-phenylmethyl]anilino]-2-chlorobenzoic acid
CID 3828062
2-{4-[2-(3,4-Dichloro-phenyl)-ethyl]phenylamino}-5-nitrobenzoic acid
CID 9932461
2-{4-[3-(3,4-Dichlorophenyl)propyl]phenylamino}-benzoic acid
CID 10111576
2-{4-[3-(3,4-Dichlorophenyl)propyl]phenylamino}-5-nitrobenzoic acid
CID 22269687
2-[4-[2-(4-Chlorophenyl)ethyl]anilino]-5-nitrobenzoic acid
CID 22269715
2-[4-[2-(3-Chloro-4-methylphenyl)ethyl]anilino]benzoic acid
CID 22269838
2-[4-[2-(3-Chlorophenyl)ethyl]anilino]-5-nitrobenzoic acid
CID 22269841
2-[4-[2-(3,4-Dichlorophenyl)ethyl]anilino]-6-(trifluoromethyl)benzoic acid
CID 22269874
2-[4-[3-(3,4-Dichlorophenyl)propyl]anilino]-5-fluorobenzoic acid
CID 22269880
3-[N-(4-chlorophenyl)amino]benzoic acid
CID 53324830
3-(3-Chloroanilino)benzoic acid
CID 6612512

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid?
The IUPAC name of 3-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid (CID 22269695) is 3-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid.
What is the SMILES notation for 3-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid?
The canonical SMILES for 3-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid is O=C(O)c1cccc(Nc2ccc(CCc3ccc(Cl)c(Cl)c3)cc2)c1.
What is the InChIKey of 3-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid?
The InChIKey is RLFFUSYXYSTBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO2/c22-19-11-8-15(12-20(19)23)5-4-14-6-9-17(10-7-14)24-18-3-1-2-16(13-18)21(25)26/h1-3,6-13,24H,4-5H2,(H,25,26).
What are the key properties of 3-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid?
3-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid has a molecular weight of 386.28 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid is sourced from PubChem (CID 22269695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).