2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid

C22H17Cl2NO4 — CID 141034567

IUPAC2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H17Cl2NO4/c23-18-11-8-14(12-19(18)24)5-4-13-6-9-15(10-7-13)25-20-16(21(26)27)2-1-3-17(20)22(28)29/h1-3,6-12,25H,4-5H2,(H,26,27)(H,28,29)
InChIKeyWBILRPFBBBPFDV-UHFFFAOYSA-N
MW430.29 g/mol
LogP5.92
Rot. Bonds7

About 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid

2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid (PubChem CID 141034567) has the molecular formula C22H17Cl2NO4 and a molecular weight of 430.29 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid
PubChem CID141034567
Molecular FormulaC22H17Cl2NO4
Molecular Weight430.29 g/mol
Exact Mass429.05
IUPAC Name2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H17Cl2NO4/c23-18-11-8-14(12-19(18)24)5-4-13-6-9-15(10-7-13)25-20-16(21(26)27)2-1-3-17(20)22(28)29/h1-3,6-12,25H,4-5H2,(H,26,27)(H,28,29)
InChIKeyWBILRPFBBBPFDV-UHFFFAOYSA-N
XLogP5.92
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.29
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride
CID 173213625
2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid
CID 22269764
2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269852
2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
CID 22269838
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid
CID 22269685
2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
CID 68959417
3-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
CID 22269699
2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269755
5-[3-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid
CID 23650049
2-[(2-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67344362
3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid
CID 70676769
2-[(3,4-dichlorophenyl)methoxy]-3-methylbenzoic acid
CID 63463861

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid (CID 141034567) is 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid is O=C(O)c1cccc(C(=O)O)c1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid?
The InChIKey is WBILRPFBBBPFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO4/c23-18-11-8-14(12-19(18)24)5-4-13-6-9-15(10-7-13)25-20-16(21(26)27)2-1-3-17(20)22(28)29/h1-3,6-12,25H,4-5H2,(H,26,27)(H,28,29).
What are the key properties of 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid?
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid has a molecular weight of 430.29 g/mol, XLogP of 5.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 141034567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).