3-[(E)-3-cyclohexylprop-2-enoyl]-4-methylchromen-2-one;propane

C22H28O3 — CID 91459180

IUPAC3-[(E)-3-cyclohexylprop-2-enoyl]-4-methylchromen-2-one;propane
SMILESCCC.Cc1c(C(=O)/C=C/C2CCCCC2)c(=O)oc2ccccc12
InChIInChI=1S/C19H20O3.C3H8/c1-13-15-9-5-6-10-17(15)22-19(21)18(13)16(20)12-11-14-7-3-2-4-8-14;1-3-2/h5-6,9-12,14H,2-4,7-8H2,1H3;3H2,1-2H3/b12-11+;
InChIKeyDJDGNKADORNCMI-CALJPSDSSA-N
MW340.46 g/mol
LogP5.84
Rot. Bonds3

About 3-[(E)-3-cyclohexylprop-2-enoyl]-4-methylchromen-2-one;propane

3-[(E)-3-cyclohexylprop-2-enoyl]-4-methylchromen-2-one;propane (PubChem CID 91459180) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 3-[(E)-3-cyclohexylprop-2-enoyl]-4-methylchromen-2-one;propane.

Molecular Properties

Compound Name3-[(E)-3-cyclohexylprop-2-enoyl]-4-methylchromen-2-one;propane
PubChem CID91459180
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name3-[(E)-3-cyclohexylprop-2-enoyl]-4-methylchromen-2-one;propane
SMILESCCC.Cc1c(C(=O)/C=C/C2CCCCC2)c(=O)oc2ccccc12
InChIInChI=1S/C19H20O3.C3H8/c1-13-15-9-5-6-10-17(15)22-19(21)18(13)16(20)12-11-14-7-3-2-4-8-14;1-3-2/h5-6,9-12,14H,2-4,7-8H2,1H3;3H2,1-2H3/b12-11+;
InChIKeyDJDGNKADORNCMI-CALJPSDSSA-N
XLogP5.84
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(E)-3-cyclohexylprop-2-enoyl]-4-methylchromen-2-one;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-cyclohexylprop-2-enoyl]-4-methylchromen-2-one;propane?
The IUPAC name of 3-[(E)-3-cyclohexylprop-2-enoyl]-4-methylchromen-2-one;propane (CID 91459180) is 3-[(E)-3-cyclohexylprop-2-enoyl]-4-methylchromen-2-one;propane.
What is the SMILES notation for 3-[(E)-3-cyclohexylprop-2-enoyl]-4-methylchromen-2-one;propane?
The canonical SMILES for 3-[(E)-3-cyclohexylprop-2-enoyl]-4-methylchromen-2-one;propane is CCC.Cc1c(C(=O)/C=C/C2CCCCC2)c(=O)oc2ccccc12.
What is the InChIKey of 3-[(E)-3-cyclohexylprop-2-enoyl]-4-methylchromen-2-one;propane?
The InChIKey is DJDGNKADORNCMI-CALJPSDSSA-N. The full InChI is InChI=1S/C19H20O3.C3H8/c1-13-15-9-5-6-10-17(15)22-19(21)18(13)16(20)12-11-14-7-3-2-4-8-14;1-3-2/h5-6,9-12,14H,2-4,7-8H2,1H3;3H2,1-2H3/b12-11+;.
What are the key properties of 3-[(E)-3-cyclohexylprop-2-enoyl]-4-methylchromen-2-one;propane?
3-[(E)-3-cyclohexylprop-2-enoyl]-4-methylchromen-2-one;propane has a molecular weight of 340.46 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-cyclohexylprop-2-enoyl]-4-methylchromen-2-one;propane is sourced from PubChem (CID 91459180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).