methyl 2-benzhydrylidenecyclohexane-1-carboxylate

C21H22O2 — CID 131851980

IUPACmethyl 2-benzhydrylidenecyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22O2/c1-23-21(22)19-15-9-8-14-18(19)20(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-7,10-13,19H,8-9,14-15H2,1H3
InChIKeyCEHMUIAGCIFDOG-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.85
Rot. Bonds3

About methyl 2-benzhydrylidenecyclohexane-1-carboxylate

methyl 2-benzhydrylidenecyclohexane-1-carboxylate (PubChem CID 131851980) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl 2-benzhydrylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzhydrylidenecyclohexane-1-carboxylate
PubChem CID131851980
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Namemethyl 2-benzhydrylidenecyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22O2/c1-23-21(22)19-15-9-8-14-18(19)20(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-7,10-13,19H,8-9,14-15H2,1H3
InChIKeyCEHMUIAGCIFDOG-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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methyl 8-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate
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2-benzoylcyclotridecan-1-one
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(2-methylidenecycloheptyl)-phenylmethanone
CID 100964803
[(1S)-2-methylidenecycloheptyl]-phenylmethanone
CID 102046859
methyl 2-(phenylcarbamoyl)cyclohex-2-ene-1-carboxylate
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N-methyl-N-(2-oxocyclohexyl)benzamide
CID 10977310
benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132
7-benzoylazepan-2-one
CID 70255305
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
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1,2,4,5,6,7-hexahydroindazol-3-one;methyl 2-oxocyclohexane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzhydrylidenecyclohexane-1-carboxylate?
The IUPAC name of methyl 2-benzhydrylidenecyclohexane-1-carboxylate (CID 131851980) is methyl 2-benzhydrylidenecyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-benzhydrylidenecyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-benzhydrylidenecyclohexane-1-carboxylate is COC(=O)C1CCCCC1=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-benzhydrylidenecyclohexane-1-carboxylate?
The InChIKey is CEHMUIAGCIFDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c1-23-21(22)19-15-9-8-14-18(19)20(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-7,10-13,19H,8-9,14-15H2,1H3.
What are the key properties of methyl 2-benzhydrylidenecyclohexane-1-carboxylate?
methyl 2-benzhydrylidenecyclohexane-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzhydrylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 131851980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).