5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid

C23H21F3N2O4 — CID 155134478

IUPAC5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid
SMILESCOc1ccc(Nc2ccc(N(C)c3ccc(OC(F)(F)F)cc3)cc2C)c(C(=O)O)c1
InChIInChI=1S/C23H21F3N2O4/c1-14-12-16(28(2)15-4-7-17(8-5-15)32-23(24,25)26)6-10-20(14)27-21-11-9-18(31-3)13-19(21)22(29)30/h4-13,27H,1-3H3,(H,29,30)
InChIKeyDHGJDQYDOIKCLV-UHFFFAOYSA-N
MW446.43 g/mol
LogP6.11
Rot. Bonds7

About 5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid

5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid (PubChem CID 155134478) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is 5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid
PubChem CID155134478
Molecular FormulaC23H21F3N2O4
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Name5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid
SMILESCOc1ccc(Nc2ccc(N(C)c3ccc(OC(F)(F)F)cc3)cc2C)c(C(=O)O)c1
InChIInChI=1S/C23H21F3N2O4/c1-14-12-16(28(2)15-4-7-17(8-5-15)32-23(24,25)26)6-10-20(14)27-21-11-9-18(31-3)13-19(21)22(29)30/h4-13,27H,1-3H3,(H,29,30)
InChIKeyDHGJDQYDOIKCLV-UHFFFAOYSA-N
XLogP6.11
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate
CID 155452822
5-methoxy-2-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228264
2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid
CID 155133542
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
2,5-dimethoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8621705
6-(4-methoxy-2-methylanilino)pyridine-3-carboxylic acid
CID 55130145
5-methoxy-2-(2-methyl-5-nitroanilino)benzoic acid
CID 18505064
2-carboxy-4-(trifluoromethoxy)phenolate
CID 54711457
2-[4-(4-cyclohexyl-N-methylanilino)-2-methylanilino]-N'-hydrazinyl-5-methoxybenzenecarboximidamide
CID 155133612
methyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate
CID 155134605
2-(4-fluoro-N-methylanilino)-4-methoxybenzoic acid
CID 81304312
5-chloro-2-(2-chloro-5-methoxyanilino)benzoic acid
CID 63539528

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid?
The IUPAC name of 5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid (CID 155134478) is 5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid.
What is the SMILES notation for 5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid?
The canonical SMILES for 5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid is COc1ccc(Nc2ccc(N(C)c3ccc(OC(F)(F)F)cc3)cc2C)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid?
The InChIKey is DHGJDQYDOIKCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4/c1-14-12-16(28(2)15-4-7-17(8-5-15)32-23(24,25)26)6-10-20(14)27-21-11-9-18(31-3)13-19(21)22(29)30/h4-13,27H,1-3H3,(H,29,30).
What are the key properties of 5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid?
5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid has a molecular weight of 446.43 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid is sourced from PubChem (CID 155134478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).