ethyl 6-(2-cyclohexylethyl)-2-methyl-5-methylidene-4-phenyl-4H-pyran-3-carboxylate

C24H32O3 — CID 101499304

IUPACethyl 6-(2-cyclohexylethyl)-2-methyl-5-methylidene-4-phenyl-4H-pyran-3-carboxylate
SMILESC=C1C(CCC2CCCCC2)OC(C)=C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C24H32O3/c1-4-26-24(25)23-18(3)27-21(16-15-19-11-7-5-8-12-19)17(2)22(23)20-13-9-6-10-14-20/h6,9-10,13-14,19,21-22H,2,4-5,7-8,11-12,15-16H2,1,3H3
InChIKeyDSCYQDFDBBMVPH-UHFFFAOYSA-N
MW368.52 g/mol
LogP5.92
Rot. Bonds6

About ethyl 6-(2-cyclohexylethyl)-2-methyl-5-methylidene-4-phenyl-4H-pyran-3-carboxylate

ethyl 6-(2-cyclohexylethyl)-2-methyl-5-methylidene-4-phenyl-4H-pyran-3-carboxylate (PubChem CID 101499304) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is ethyl 6-(2-cyclohexylethyl)-2-methyl-5-methylidene-4-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-cyclohexylethyl)-2-methyl-5-methylidene-4-phenyl-4H-pyran-3-carboxylate
PubChem CID101499304
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Nameethyl 6-(2-cyclohexylethyl)-2-methyl-5-methylidene-4-phenyl-4H-pyran-3-carboxylate
SMILESC=C1C(CCC2CCCCC2)OC(C)=C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C24H32O3/c1-4-26-24(25)23-18(3)27-21(16-15-19-11-7-5-8-12-19)17(2)22(23)20-13-9-6-10-14-20/h6,9-10,13-14,19,21-22H,2,4-5,7-8,11-12,15-16H2,1,3H3
InChIKeyDSCYQDFDBBMVPH-UHFFFAOYSA-N
XLogP5.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 3-(2-cyclohexylethyl)-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285654
ethyl 1-(cyclopentylmethyl)pyrrole-2-carboxylate
CID 105422013
ethyl 5-ethyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 170528717
cyclohexanol;diethyl benzene-1,2-dicarboxylate
CID 157482409
ethyl (4R)-2-amino-4-phenyl-4H-chromene-3-carboxylate
CID 40554150
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
ethyl (4R)-5-cyano-2-methyl-4-phenyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
CID 7343900
ethyl 1-cyclohexyl-4-phenyl-4H-pyridine-3-carboxylate
CID 122234369
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
bis(cyclohexylmethyl) benzene-1,2-dicarboxylate;bis(3-ethylpentan-3-yl) benzene-1,2-dicarboxylate;1,2-xylene
CID 91250961

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-cyclohexylethyl)-2-methyl-5-methylidene-4-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-(2-cyclohexylethyl)-2-methyl-5-methylidene-4-phenyl-4H-pyran-3-carboxylate (CID 101499304) is ethyl 6-(2-cyclohexylethyl)-2-methyl-5-methylidene-4-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-(2-cyclohexylethyl)-2-methyl-5-methylidene-4-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-(2-cyclohexylethyl)-2-methyl-5-methylidene-4-phenyl-4H-pyran-3-carboxylate is C=C1C(CCC2CCCCC2)OC(C)=C(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of ethyl 6-(2-cyclohexylethyl)-2-methyl-5-methylidene-4-phenyl-4H-pyran-3-carboxylate?
The InChIKey is DSCYQDFDBBMVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-4-26-24(25)23-18(3)27-21(16-15-19-11-7-5-8-12-19)17(2)22(23)20-13-9-6-10-14-20/h6,9-10,13-14,19,21-22H,2,4-5,7-8,11-12,15-16H2,1,3H3.
What are the key properties of ethyl 6-(2-cyclohexylethyl)-2-methyl-5-methylidene-4-phenyl-4H-pyran-3-carboxylate?
ethyl 6-(2-cyclohexylethyl)-2-methyl-5-methylidene-4-phenyl-4H-pyran-3-carboxylate has a molecular weight of 368.52 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-cyclohexylethyl)-2-methyl-5-methylidene-4-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 101499304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).