8-[3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-7-prop-2-enoxychromen-2-one

C22H17ClO4 — CID 86586316

IUPAC8-[3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-7-prop-2-enoxychromen-2-one
SMILESC=CCOc1ccc2c(C)cc(=O)oc2c1C(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C22H17ClO4/c1-3-12-26-19-11-9-17-14(2)13-20(25)27-22(17)21(19)18(24)10-6-15-4-7-16(23)8-5-15/h3-11,13H,1,12H2,2H3
InChIKeyMXYKKHDWONUVRY-UHFFFAOYSA-N
MW380.83 g/mol
LogP5.22
Rot. Bonds6

About 8-[3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-7-prop-2-enoxychromen-2-one

8-[3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-7-prop-2-enoxychromen-2-one (PubChem CID 86586316) has the molecular formula C22H17ClO4 and a molecular weight of 380.83 g/mol. Its IUPAC name is 8-[3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-7-prop-2-enoxychromen-2-one.

Molecular Properties

Compound Name8-[3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-7-prop-2-enoxychromen-2-one
PubChem CID86586316
Molecular FormulaC22H17ClO4
Molecular Weight380.83 g/mol
Exact Mass380.08
IUPAC Name8-[3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-7-prop-2-enoxychromen-2-one
SMILESC=CCOc1ccc2c(C)cc(=O)oc2c1C(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C22H17ClO4/c1-3-12-26-19-11-9-17-14(2)13-20(25)27-22(17)21(19)18(24)10-6-15-4-7-16(23)8-5-15/h3-11,13H,1,12H2,2H3
InChIKeyMXYKKHDWONUVRY-UHFFFAOYSA-N
XLogP5.22
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.83
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-7-prop-2-enoxychromen-2-one 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 8-[3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-7-prop-2-enoxychromen-2-one?
The IUPAC name of 8-[3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-7-prop-2-enoxychromen-2-one (CID 86586316) is 8-[3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-7-prop-2-enoxychromen-2-one.
What is the SMILES notation for 8-[3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-7-prop-2-enoxychromen-2-one?
The canonical SMILES for 8-[3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-7-prop-2-enoxychromen-2-one is C=CCOc1ccc2c(C)cc(=O)oc2c1C(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of 8-[3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-7-prop-2-enoxychromen-2-one?
The InChIKey is MXYKKHDWONUVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO4/c1-3-12-26-19-11-9-17-14(2)13-20(25)27-22(17)21(19)18(24)10-6-15-4-7-16(23)8-5-15/h3-11,13H,1,12H2,2H3.
What are the key properties of 8-[3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-7-prop-2-enoxychromen-2-one?
8-[3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-7-prop-2-enoxychromen-2-one has a molecular weight of 380.83 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-7-prop-2-enoxychromen-2-one is sourced from PubChem (CID 86586316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).