6-chloro-7-ethoxy-4-phenylchromen-2-one

C17H13ClO3 — CID 678875

IUPAC6-chloro-7-ethoxy-4-phenylchromen-2-one
SMILESCCOc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl
InChIInChI=1S/C17H13ClO3/c1-2-20-16-10-15-13(8-14(16)18)12(9-17(19)21-15)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyTWMWJTCLGKJWGD-UHFFFAOYSA-N
MW300.74 g/mol
LogP4.51
Rot. Bonds3

About 6-chloro-7-ethoxy-4-phenylchromen-2-one

6-chloro-7-ethoxy-4-phenylchromen-2-one (PubChem CID 678875) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is 6-chloro-7-ethoxy-4-phenylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-ethoxy-4-phenylchromen-2-one
PubChem CID678875
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Name6-chloro-7-ethoxy-4-phenylchromen-2-one
SMILESCCOc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl
InChIInChI=1S/C17H13ClO3/c1-2-20-16-10-15-13(8-14(16)18)12(9-17(19)21-15)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyTWMWJTCLGKJWGD-UHFFFAOYSA-N
XLogP4.51
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-ethoxy-4-phenylchromen-2-one?
The IUPAC name of 6-chloro-7-ethoxy-4-phenylchromen-2-one (CID 678875) is 6-chloro-7-ethoxy-4-phenylchromen-2-one.
What is the SMILES notation for 6-chloro-7-ethoxy-4-phenylchromen-2-one?
The canonical SMILES for 6-chloro-7-ethoxy-4-phenylchromen-2-one is CCOc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl.
What is the InChIKey of 6-chloro-7-ethoxy-4-phenylchromen-2-one?
The InChIKey is TWMWJTCLGKJWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-2-20-16-10-15-13(8-14(16)18)12(9-17(19)21-15)11-6-4-3-5-7-11/h3-10H,2H2,1H3.
What are the key properties of 6-chloro-7-ethoxy-4-phenylchromen-2-one?
6-chloro-7-ethoxy-4-phenylchromen-2-one has a molecular weight of 300.74 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-ethoxy-4-phenylchromen-2-one is sourced from PubChem (CID 678875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).