2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid

C27H28F2N2O3 — CID 155133542

IUPAC2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2ccc(N(C)c3ccc(C4CCC(F)(F)CC4)cc3)cc2)c(C(=O)O)c1
InChIInChI=1S/C27H28F2N2O3/c1-31(21-7-3-18(4-8-21)19-13-15-27(28,29)16-14-19)22-9-5-20(6-10-22)30-25-12-11-23(34-2)17-24(25)26(32)33/h3-12,17,19,30H,13-16H2,1-2H3,(H,32,33)
InChIKeyCMUMNHBJTWGTJG-UHFFFAOYSA-N
MW466.53 g/mol
LogP7.20
Rot. Bonds7

About 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid

2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid (PubChem CID 155133542) has the molecular formula C27H28F2N2O3 and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid
PubChem CID155133542
Molecular FormulaC27H28F2N2O3
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2ccc(N(C)c3ccc(C4CCC(F)(F)CC4)cc3)cc2)c(C(=O)O)c1
InChIInChI=1S/C27H28F2N2O3/c1-31(21-7-3-18(4-8-21)19-13-15-27(28,29)16-14-19)22-9-5-20(6-10-22)30-25-12-11-23(34-2)17-24(25)26(32)33/h3-12,17,19,30H,13-16H2,1-2H3,(H,32,33)
InChIKeyCMUMNHBJTWGTJG-UHFFFAOYSA-N
XLogP7.20
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate
CID 155134605
methyl 2-[4-[4-(2-bicyclo[2.2.1]heptanyl)-N-methylanilino]anilino]-5-methoxybenzoate
CID 155133671
5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid
CID 155134478
2,5-bis(4-methoxyanilino)terephthalic acid
CID 3084837
5-chloro-2-(4-methoxyanilino)benzoic acid
CID 13371480
2-[4-(4-cyclohexyl-N-methylanilino)-2-methylanilino]-N'-hydrazinyl-5-methoxybenzenecarboximidamide
CID 155133612
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid
CID 22269685
2-(cyclohexylamino)-5-methoxybenzoic acid
CID 82932893
2-(4-fluoro-N-methylanilino)-4-methoxybenzoic acid
CID 81304312
methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate
CID 90436246
1-amino-4-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 22145272
(4,4-difluorocyclohexyl)-(2,4-dimethoxyphenyl)methanone
CID 105097800

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid?
The IUPAC name of 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid (CID 155133542) is 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid is COc1ccc(Nc2ccc(N(C)c3ccc(C4CCC(F)(F)CC4)cc3)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid?
The InChIKey is CMUMNHBJTWGTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O3/c1-31(21-7-3-18(4-8-21)19-13-15-27(28,29)16-14-19)22-9-5-20(6-10-22)30-25-12-11-23(34-2)17-24(25)26(32)33/h3-12,17,19,30H,13-16H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid?
2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid has a molecular weight of 466.53 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid is sourced from PubChem (CID 155133542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).