methyl 1-(2-chloro-6-fluorophenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate

C28H27ClFNO4 — CID 87732017

IUPACmethyl 1-(2-chloro-6-fluorophenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2c(F)cccc2Cl)CCCCC1c1ccc(C(=O)NOCc2ccccc2)cc1
InChIInChI=1S/C28H27ClFNO4/c1-34-27(33)28(25-23(29)11-7-12-24(25)30)17-6-5-10-22(28)20-13-15-21(16-14-20)26(32)31-35-18-19-8-3-2-4-9-19/h2-4,7-9,11-16,22H,5-6,10,17-18H2,1H3,(H,31,32)
InChIKeyUGZQNAYGFFIYNO-UHFFFAOYSA-N
MW495.98 g/mol
LogP6.11
Rot. Bonds7

About methyl 1-(2-chloro-6-fluorophenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate

methyl 1-(2-chloro-6-fluorophenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate (PubChem CID 87732017) has the molecular formula C28H27ClFNO4 and a molecular weight of 495.98 g/mol. Its IUPAC name is methyl 1-(2-chloro-6-fluorophenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloro-6-fluorophenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate
PubChem CID87732017
Molecular FormulaC28H27ClFNO4
Molecular Weight495.98 g/mol
Exact Mass495.16
IUPAC Namemethyl 1-(2-chloro-6-fluorophenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2c(F)cccc2Cl)CCCCC1c1ccc(C(=O)NOCc2ccccc2)cc1
InChIInChI=1S/C28H27ClFNO4/c1-34-27(33)28(25-23(29)11-7-12-24(25)30)17-6-5-10-22(28)20-13-15-21(16-14-20)26(32)31-35-18-19-8-3-2-4-9-19/h2-4,7-9,11-16,22H,5-6,10,17-18H2,1H3,(H,31,32)
InChIKeyUGZQNAYGFFIYNO-UHFFFAOYSA-N
XLogP6.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.98
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]-4-(2-cyclohexylphenyl)-3-fluorobenzamide
CID 174436295
[(5-Chloro-2-fluoro-4-formylbenzoyl)amino] benzoate
CID 174579785
Benzamido 4-[1-[4-(aminomethyl)-3-chlorophenyl]-2-methylpropan-2-yl]benzenecarboperoxoate
CID 174534918

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloro-6-fluorophenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(2-chloro-6-fluorophenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate (CID 87732017) is methyl 1-(2-chloro-6-fluorophenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(2-chloro-6-fluorophenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(2-chloro-6-fluorophenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate is COC(=O)C1(c2c(F)cccc2Cl)CCCCC1c1ccc(C(=O)NOCc2ccccc2)cc1.
What is the InChIKey of methyl 1-(2-chloro-6-fluorophenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate?
The InChIKey is UGZQNAYGFFIYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFNO4/c1-34-27(33)28(25-23(29)11-7-12-24(25)30)17-6-5-10-22(28)20-13-15-21(16-14-20)26(32)31-35-18-19-8-3-2-4-9-19/h2-4,7-9,11-16,22H,5-6,10,17-18H2,1H3,(H,31,32).
What are the key properties of methyl 1-(2-chloro-6-fluorophenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate?
methyl 1-(2-chloro-6-fluorophenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate has a molecular weight of 495.98 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloro-6-fluorophenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 87732017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).