2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid

C22H19Cl2NO3 — CID 22269685

IUPAC2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2ccc(CCc3ccc(Cl)c(Cl)c3)cc2)c(C(=O)O)c1
InChIInChI=1S/C22H19Cl2NO3/c1-28-17-9-11-21(18(13-17)22(26)27)25-16-7-4-14(5-8-16)2-3-15-6-10-19(23)20(24)12-15/h4-13,25H,2-3H2,1H3,(H,26,27)
InChIKeyMQKIXQGKIHJOGE-UHFFFAOYSA-N
MW416.30 g/mol
LogP6.23
Rot. Bonds7

About 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid

2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid (PubChem CID 22269685) has the molecular formula C22H19Cl2NO3 and a molecular weight of 416.30 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid
PubChem CID22269685
Molecular FormulaC22H19Cl2NO3
Molecular Weight416.30 g/mol
Exact Mass415.07
IUPAC Name2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2ccc(CCc3ccc(Cl)c(Cl)c3)cc2)c(C(=O)O)c1
InChIInChI=1S/C22H19Cl2NO3/c1-28-17-9-11-21(18(13-17)22(26)27)25-16-7-4-14(5-8-16)2-3-15-6-10-19(23)20(24)12-15/h4-13,25H,2-3H2,1H3,(H,26,27)
InChIKeyMQKIXQGKIHJOGE-UHFFFAOYSA-N
XLogP6.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.30
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_G(1)', 'substructure': 'N/A'}

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Related Compounds

calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride
CID 173213625
5-chloro-2-(4-methoxyanilino)benzoic acid
CID 13371480
2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid
CID 22269764
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid
CID 141034567
5-chloro-2-(2-chloro-5-methoxyanilino)benzoic acid
CID 63539528
2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
CID 22269838
2,5-bis(4-methoxyanilino)terephthalic acid
CID 3084837
2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269852
5-chloro-2-(3,5-dimethoxyanilino)benzoic acid
CID 63536953
5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid
CID 141008038
2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
CID 68959417
2-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 43212927

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid?
The IUPAC name of 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid (CID 22269685) is 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid is COc1ccc(Nc2ccc(CCc3ccc(Cl)c(Cl)c3)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid?
The InChIKey is MQKIXQGKIHJOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO3/c1-28-17-9-11-21(18(13-17)22(26)27)25-16-7-4-14(5-8-16)2-3-15-6-10-19(23)20(24)12-15/h4-13,25H,2-3H2,1H3,(H,26,27).
What are the key properties of 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid?
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid has a molecular weight of 416.30 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 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]-5-methoxybenzoic acid is sourced from PubChem (CID 22269685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).