(3E)-3-(cyclohexylmethylidene)chromen-4-one

C16H18O2 — CID 135076028

IUPAC(3E)-3-(cyclohexylmethylidene)chromen-4-one
SMILESO=C1/C(=C/C2CCCCC2)COc2ccccc21
InChIInChI=1S/C16H18O2/c17-16-13(10-12-6-2-1-3-7-12)11-18-15-9-5-4-8-14(15)16/h4-5,8-10,12H,1-3,6-7,11H2/b13-10+
InChIKeyPJDCOEZVDBEYST-JLHYYAGUSA-N
MW242.32 g/mol
LogP3.77
Rot. Bonds1

About (3E)-3-(cyclohexylmethylidene)chromen-4-one

(3E)-3-(cyclohexylmethylidene)chromen-4-one (PubChem CID 135076028) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (3E)-3-(cyclohexylmethylidene)chromen-4-one.

Molecular Properties

Compound Name(3E)-3-(cyclohexylmethylidene)chromen-4-one
PubChem CID135076028
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(3E)-3-(cyclohexylmethylidene)chromen-4-one
SMILESO=C1/C(=C/C2CCCCC2)COc2ccccc21
InChIInChI=1S/C16H18O2/c17-16-13(10-12-6-2-1-3-7-12)11-18-15-9-5-4-8-14(15)16/h4-5,8-10,12H,1-3,6-7,11H2/b13-10+
InChIKeyPJDCOEZVDBEYST-JLHYYAGUSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexylmethylidene)-3,4-dihydronaphthalen-1-one
CID 2732714
(3E)-3-(piperidin-1-ylmethylidene)chromen-4-one
CID 12626428
6-(cyclohexylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 2737840
(3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one
CID 139083777
(3E)-3-(cyclohexylmethylidene)isochromene-1,4-dione
CID 167530462
3-[(4-bromophenyl)methylidene]chromen-4-one
CID 915612
3-[(4-fluorophenyl)methylidene]chromen-4-one
CID 901865
(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 2449547
3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one
CID 2733028
3-[(4-phenoxyphenyl)methylidene]chromen-4-one
CID 4029259
(3Z)-3-[(3-methylphenyl)methylidene]chromen-4-one
CID 2623286
(3Z)-3-[(4-fluorophenyl)tellanylmethylidene]chromen-4-one
CID 134933237

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(cyclohexylmethylidene)chromen-4-one?
The IUPAC name of (3E)-3-(cyclohexylmethylidene)chromen-4-one (CID 135076028) is (3E)-3-(cyclohexylmethylidene)chromen-4-one.
What is the SMILES notation for (3E)-3-(cyclohexylmethylidene)chromen-4-one?
The canonical SMILES for (3E)-3-(cyclohexylmethylidene)chromen-4-one is O=C1/C(=C/C2CCCCC2)COc2ccccc21.
What is the InChIKey of (3E)-3-(cyclohexylmethylidene)chromen-4-one?
The InChIKey is PJDCOEZVDBEYST-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H18O2/c17-16-13(10-12-6-2-1-3-7-12)11-18-15-9-5-4-8-14(15)16/h4-5,8-10,12H,1-3,6-7,11H2/b13-10+.
What are the key properties of (3E)-3-(cyclohexylmethylidene)chromen-4-one?
(3E)-3-(cyclohexylmethylidene)chromen-4-one has a molecular weight of 242.32 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(cyclohexylmethylidene)chromen-4-one is sourced from PubChem (CID 135076028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).