2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid

C22H20N2O4 — CID 10785748

IUPAC2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2cccc(Nc3ccc(C)cc3C(=O)O)c2)c(C(=O)O)c1
InChIInChI=1S/C22H20N2O4/c1-13-6-8-19(17(10-13)21(25)26)23-15-4-3-5-16(12-15)24-20-9-7-14(2)11-18(20)22(27)28/h3-12,23-24H,1-2H3,(H,25,26)(H,27,28)
InChIKeyYAGRFKTZJKXBPB-UHFFFAOYSA-N
MW376.41 g/mol
LogP5.19
Rot. Bonds6

About 2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid

2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid (PubChem CID 10785748) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
PubChem CID10785748
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2cccc(Nc3ccc(C)cc3C(=O)O)c2)c(C(=O)O)c1
InChIInChI=1S/C22H20N2O4/c1-13-6-8-19(17(10-13)21(25)26)23-15-4-3-5-16(12-15)24-20-9-7-14(2)11-18(20)22(27)28/h3-12,23-24H,1-2H3,(H,25,26)(H,27,28)
InChIKeyYAGRFKTZJKXBPB-UHFFFAOYSA-N
XLogP5.19
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 19749262
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2-(2,6-difluoroanilino)-5-methylbenzoic acid
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2-(3-methylanilino)-5-nitrobenzoic acid
CID 3130546
2-[3-(2-carboxyanilino)anilino]benzoic acid
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2-(3-chloro-4-fluoroanilino)-5-methylbenzoic acid
CID 63537148
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid
CID 62514114
2-[(5-fluoro-6-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid
CID 25186450
5-methyl-2-(propan-2-ylamino)benzoic acid
CID 13064660
3-(2-cyano-4-methylanilino)benzoic acid
CID 107926588
2-(2,5-dichloroanilino)-5-methylbenzoic acid
CID 63528661

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid?
The IUPAC name of 2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid (CID 10785748) is 2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid?
The canonical SMILES for 2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid is Cc1ccc(Nc2cccc(Nc3ccc(C)cc3C(=O)O)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid?
The InChIKey is YAGRFKTZJKXBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-13-6-8-19(17(10-13)21(25)26)23-15-4-3-5-16(12-15)24-20-9-7-14(2)11-18(20)22(27)28/h3-12,23-24H,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid?
2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid has a molecular weight of 376.41 g/mol, XLogP of 5.19, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid is sourced from PubChem (CID 10785748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).