3-(2-chlorophenyl)-7-methoxy-8-prop-2-enylchromen-2-one

C19H15ClO3 — CID 71494553

IUPAC3-(2-chlorophenyl)-7-methoxy-8-prop-2-enylchromen-2-one
SMILESC=CCc1c(OC)ccc2cc(-c3ccccc3Cl)c(=O)oc12
InChIInChI=1S/C19H15ClO3/c1-3-6-14-17(22-2)10-9-12-11-15(19(21)23-18(12)14)13-7-4-5-8-16(13)20/h3-5,7-11H,1,6H2,2H3
InChIKeyVYUHMSKEWDWQNE-UHFFFAOYSA-N
MW326.78 g/mol
LogP4.85
Rot. Bonds4

About 3-(2-chlorophenyl)-7-methoxy-8-prop-2-enylchromen-2-one

3-(2-chlorophenyl)-7-methoxy-8-prop-2-enylchromen-2-one (PubChem CID 71494553) has the molecular formula C19H15ClO3 and a molecular weight of 326.78 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-7-methoxy-8-prop-2-enylchromen-2-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-7-methoxy-8-prop-2-enylchromen-2-one
PubChem CID71494553
Molecular FormulaC19H15ClO3
Molecular Weight326.78 g/mol
Exact Mass326.07
IUPAC Name3-(2-chlorophenyl)-7-methoxy-8-prop-2-enylchromen-2-one
SMILESC=CCc1c(OC)ccc2cc(-c3ccccc3Cl)c(=O)oc12
InChIInChI=1S/C19H15ClO3/c1-3-6-14-17(22-2)10-9-12-11-15(19(21)23-18(12)14)13-7-4-5-8-16(13)20/h3-5,7-11H,1,6H2,2H3
InChIKeyVYUHMSKEWDWQNE-UHFFFAOYSA-N
XLogP4.85
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-7-methoxy-8-prop-2-enylchromen-2-one?
The IUPAC name of 3-(2-chlorophenyl)-7-methoxy-8-prop-2-enylchromen-2-one (CID 71494553) is 3-(2-chlorophenyl)-7-methoxy-8-prop-2-enylchromen-2-one.
What is the SMILES notation for 3-(2-chlorophenyl)-7-methoxy-8-prop-2-enylchromen-2-one?
The canonical SMILES for 3-(2-chlorophenyl)-7-methoxy-8-prop-2-enylchromen-2-one is C=CCc1c(OC)ccc2cc(-c3ccccc3Cl)c(=O)oc12.
What is the InChIKey of 3-(2-chlorophenyl)-7-methoxy-8-prop-2-enylchromen-2-one?
The InChIKey is VYUHMSKEWDWQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO3/c1-3-6-14-17(22-2)10-9-12-11-15(19(21)23-18(12)14)13-7-4-5-8-16(13)20/h3-5,7-11H,1,6H2,2H3.
What are the key properties of 3-(2-chlorophenyl)-7-methoxy-8-prop-2-enylchromen-2-one?
3-(2-chlorophenyl)-7-methoxy-8-prop-2-enylchromen-2-one has a molecular weight of 326.78 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-7-methoxy-8-prop-2-enylchromen-2-one is sourced from PubChem (CID 71494553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).