3-(furan-2-yl)-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one

C18H18O3 — CID 68642627

IUPAC3-(furan-2-yl)-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1ccc(C=C2C(=O)CCCC2c2ccco2)cc1
InChIInChI=1S/C18H18O3/c1-20-14-9-7-13(8-10-14)12-16-15(4-2-5-17(16)19)18-6-3-11-21-18/h3,6-12,15H,2,4-5H2,1H3
InChIKeyXCSXIYQERYHVRH-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.21
Rot. Bonds3

About 3-(furan-2-yl)-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one

3-(furan-2-yl)-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 68642627) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(furan-2-yl)-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name3-(furan-2-yl)-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID68642627
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name3-(furan-2-yl)-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1ccc(C=C2C(=O)CCCC2c2ccco2)cc1
InChIInChI=1S/C18H18O3/c1-20-14-9-7-13(8-10-14)12-16-15(4-2-5-17(16)19)18-6-3-11-21-18/h3,6-12,15H,2,4-5H2,1H3
InChIKeyXCSXIYQERYHVRH-UHFFFAOYSA-N
XLogP4.21
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Phenoxybenzaldehyde
CID 38284
4'-Methoxychalcone
CID 641818
4-Ethoxybenzaldehyde
CID 24834
Ethyl 2-phenyl-3-furoate
CID 62007
3-(5-Methyl-2-furyl)butanal
CID 3578033
2-Phenyl-3-(2-furyl)prop-2-enal
CID 6435876
4-Methoxychalcone
CID 641819
2-(4-Ethoxybenzylidene)-1-tetralone
CID 5702490
4-Phenoxybenzaldehyde
CID 66139
p-Ethoxyacetophenone
CID 72872
2,5-Diphenylfuran
CID 70387
4,4'-Dimethoxychalcone
CID 5377817

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 3-(furan-2-yl)-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one (CID 68642627) is 3-(furan-2-yl)-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 3-(furan-2-yl)-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 3-(furan-2-yl)-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one is COc1ccc(C=C2C(=O)CCCC2c2ccco2)cc1.
What is the InChIKey of 3-(furan-2-yl)-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is XCSXIYQERYHVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-20-14-9-7-13(8-10-14)12-16-15(4-2-5-17(16)19)18-6-3-11-21-18/h3,6-12,15H,2,4-5H2,1H3.
What are the key properties of 3-(furan-2-yl)-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one?
3-(furan-2-yl)-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 282.34 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 68642627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).