methyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate

C28H30F2N2O3 — CID 155134605

IUPACmethyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1Nc1ccc(N(C)c2ccc(C3CCC(F)(F)CC3)cc2)cc1
InChIInChI=1S/C28H30F2N2O3/c1-32(22-8-4-19(5-9-22)20-14-16-28(29,30)17-15-20)23-10-6-21(7-11-23)31-26-13-12-24(34-2)18-25(26)27(33)35-3/h4-13,18,20,31H,14-17H2,1-3H3
InChIKeyZBUDMWXKDFEMJM-UHFFFAOYSA-N
MW480.56 g/mol
LogP7.29
Rot. Bonds7

About methyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate

methyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate (PubChem CID 155134605) has the molecular formula C28H30F2N2O3 and a molecular weight of 480.56 g/mol. Its IUPAC name is methyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate
PubChem CID155134605
Molecular FormulaC28H30F2N2O3
Molecular Weight480.56 g/mol
Exact Mass480.22
IUPAC Namemethyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1Nc1ccc(N(C)c2ccc(C3CCC(F)(F)CC3)cc2)cc1
InChIInChI=1S/C28H30F2N2O3/c1-32(22-8-4-19(5-9-22)20-14-16-28(29,30)17-15-20)23-10-6-21(7-11-23)31-26-13-12-24(34-2)18-25(26)27(33)35-3/h4-13,18,20,31H,14-17H2,1-3H3
InChIKeyZBUDMWXKDFEMJM-UHFFFAOYSA-N
XLogP7.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoic acid
CID 155133542
methyl 2-[4-[4-(2-bicyclo[2.2.1]heptanyl)-N-methylanilino]anilino]-5-methoxybenzoate
CID 155133671
methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate
CID 90436246
methyl 5-amino-2-(4-methoxyanilino)benzoate
CID 21438625
2-[4-(4-cyclohexyl-N-methylanilino)-2-methylanilino]-N'-hydrazinyl-5-methoxybenzenecarboximidamide
CID 155133612
methyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate
CID 155133854
methyl 5-cyclopropyl-2-(1H-pyrazol-4-ylamino)benzoate
CID 143761347
methyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate
CID 90152583
5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid
CID 155134478
methyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate
CID 156776239
dimethyl 3-(4-cyclohexylanilino)benzene-1,2-dicarboxylate
CID 58307329
methyl 4-(3,5-dicyclopropyl-N-methylanilino)benzoate
CID 156776197

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate?
The IUPAC name of methyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate (CID 155134605) is methyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate.
What is the SMILES notation for methyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate?
The canonical SMILES for methyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate is COC(=O)c1cc(OC)ccc1Nc1ccc(N(C)c2ccc(C3CCC(F)(F)CC3)cc2)cc1.
What is the InChIKey of methyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate?
The InChIKey is ZBUDMWXKDFEMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O3/c1-32(22-8-4-19(5-9-22)20-14-16-28(29,30)17-15-20)23-10-6-21(7-11-23)31-26-13-12-24(34-2)18-25(26)27(33)35-3/h4-13,18,20,31H,14-17H2,1-3H3.
What are the key properties of methyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate?
methyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate has a molecular weight of 480.56 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(4,4-difluorocyclohexyl)-N-methylanilino]anilino]-5-methoxybenzoate is sourced from PubChem (CID 155134605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).