methyl 4-[[(1R,2R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexyl]carbamoyl]benzoate

C23H25F2NO5 — CID 54312716

IUPACmethyl 4-[[(1R,2R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccc(OC)c(OC(F)F)c2)cc1
InChIInChI=1S/C23H25F2NO5/c1-29-19-12-11-16(13-20(19)31-23(24)25)17-5-3-4-6-18(17)26-21(27)14-7-9-15(10-8-14)22(28)30-2/h7-13,17-18,23H,3-6H2,1-2H3,(H,26,27)/t17-,18-/m1/s1
InChIKeySMAQSDVAOLUDPN-QZTJIDSGSA-N
MW433.45 g/mol
LogP4.54
Rot. Bonds7

About methyl 4-[[(1R,2R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexyl]carbamoyl]benzoate

methyl 4-[[(1R,2R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexyl]carbamoyl]benzoate (PubChem CID 54312716) has the molecular formula C23H25F2NO5 and a molecular weight of 433.45 g/mol. Its IUPAC name is methyl 4-[[(1R,2R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R,2R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexyl]carbamoyl]benzoate
PubChem CID54312716
Molecular FormulaC23H25F2NO5
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Namemethyl 4-[[(1R,2R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccc(OC)c(OC(F)F)c2)cc1
InChIInChI=1S/C23H25F2NO5/c1-29-19-12-11-16(13-20(19)31-23(24)25)17-5-3-4-6-18(17)26-21(27)14-7-9-15(10-8-14)22(28)30-2/h7-13,17-18,23H,3-6H2,1-2H3,(H,26,27)/t17-,18-/m1/s1
InChIKeySMAQSDVAOLUDPN-QZTJIDSGSA-N
XLogP4.54
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(1R,2R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexyl]carbamoyl]benzoate with MolForge

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Related Compounds

Allocolchicin
CID 347381
3-[2-({[1-(3,4-Dimethoxyphenyl)-3-methylbutyl]amino}-carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016858
3-[2-({[1-(3-Fluoro-4-methoxyphenyl)-3-methylbutyl]-amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017033
3-[2-({[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017116
3-[4-[(3-Cyanophenoxy)methyl]-2-({[1-(3,4-dimethoxyphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23017423
3-[2-[({3-Methyl-1-[3-(trifluoromethyl)phenyl]butyl}-amino)carbonyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017610
3-[2-[({3-Methyl-1-[4-(trifluoromethyl)phenyl]butyl}-amino)carbonyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017621
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(2-methoxyphenoxy)methyl]phenyl}-propanoic acid
CID 46887090
Methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate
CID 5034241
3,4-dimethoxy-N-(2-phenylethyl)benzamide
CID 819330
N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]benzamide
CID 822914
N-(2-(3,4-dimethoxyphenyl)ethyl)benzamide
CID 272506

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R,2R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(1R,2R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexyl]carbamoyl]benzoate (CID 54312716) is methyl 4-[[(1R,2R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(1R,2R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(1R,2R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccc(OC)c(OC(F)F)c2)cc1.
What is the InChIKey of methyl 4-[[(1R,2R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexyl]carbamoyl]benzoate?
The InChIKey is SMAQSDVAOLUDPN-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H25F2NO5/c1-29-19-12-11-16(13-20(19)31-23(24)25)17-5-3-4-6-18(17)26-21(27)14-7-9-15(10-8-14)22(28)30-2/h7-13,17-18,23H,3-6H2,1-2H3,(H,26,27)/t17-,18-/m1/s1.
What are the key properties of methyl 4-[[(1R,2R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexyl]carbamoyl]benzoate?
methyl 4-[[(1R,2R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexyl]carbamoyl]benzoate has a molecular weight of 433.45 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R,2R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexyl]carbamoyl]benzoate is sourced from PubChem (CID 54312716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).