methyl 2-[(4,4-dimethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-phenylmethoxybenzoate

C31H40FNO6 — CID 143819281

IUPACmethyl 2-[(4,4-dimethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(OCc2ccccc2)c(F)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)(OC)CC1
InChIInChI=1S/C31H40FNO6/c1-21-10-12-23(13-11-21)29(34)33(24-14-16-31(37-3,38-4)17-15-24)27-19-26(32)28(18-25(27)30(35)36-2)39-20-22-8-6-5-7-9-22/h5-9,18-19,21,23-24H,10-17,20H2,1-4H3
InChIKeyJYLYJLUILFZDDK-UHFFFAOYSA-N
MW541.66 g/mol
LogP6.28
Rot. Bonds9

About methyl 2-[(4,4-dimethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-phenylmethoxybenzoate

methyl 2-[(4,4-dimethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-phenylmethoxybenzoate (PubChem CID 143819281) has the molecular formula C31H40FNO6 and a molecular weight of 541.66 g/mol. Its IUPAC name is methyl 2-[(4,4-dimethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(4,4-dimethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-phenylmethoxybenzoate
PubChem CID143819281
Molecular FormulaC31H40FNO6
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Namemethyl 2-[(4,4-dimethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(OCc2ccccc2)c(F)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)(OC)CC1
InChIInChI=1S/C31H40FNO6/c1-21-10-12-23(13-11-21)29(34)33(24-14-16-31(37-3,38-4)17-15-24)27-19-26(32)28(18-25(27)30(35)36-2)39-20-22-8-6-5-7-9-22/h5-9,18-19,21,23-24H,10-17,20H2,1-4H3
InChIKeyJYLYJLUILFZDDK-UHFFFAOYSA-N
XLogP6.28
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[(4,4-dimethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-phenylmethoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 59569165
methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate
CID 58115798
tert-butyl 4-[5-fluoro-2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]piperidine-1-carboxylate
CID 59569151
methyl 2-(cyclohexanecarbonyl)-5-methoxy-4-phenylmethoxybenzoate
CID 142496966
methyl 4-fluoro-5-hydroxy-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 59569067
methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate
CID 59752302
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752338
2-[(1-methoxycarbonylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid;methyl 2-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoate;2,2,2-trifluoroacetate
CID 158759676
methyl 3-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13318628
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
ethane;methyl 5-hydroxy-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 143518887

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,4-dimethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-phenylmethoxybenzoate?
The IUPAC name of methyl 2-[(4,4-dimethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-phenylmethoxybenzoate (CID 143819281) is methyl 2-[(4,4-dimethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-phenylmethoxybenzoate.
What is the SMILES notation for methyl 2-[(4,4-dimethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-phenylmethoxybenzoate?
The canonical SMILES for methyl 2-[(4,4-dimethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-phenylmethoxybenzoate is COC(=O)c1cc(OCc2ccccc2)c(F)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)(OC)CC1.
What is the InChIKey of methyl 2-[(4,4-dimethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-phenylmethoxybenzoate?
The InChIKey is JYLYJLUILFZDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FNO6/c1-21-10-12-23(13-11-21)29(34)33(24-14-16-31(37-3,38-4)17-15-24)27-19-26(32)28(18-25(27)30(35)36-2)39-20-22-8-6-5-7-9-22/h5-9,18-19,21,23-24H,10-17,20H2,1-4H3.
What are the key properties of methyl 2-[(4,4-dimethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-phenylmethoxybenzoate?
methyl 2-[(4,4-dimethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-phenylmethoxybenzoate has a molecular weight of 541.66 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,4-dimethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-phenylmethoxybenzoate is sourced from PubChem (CID 143819281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).