7-[(3-chlorophenyl)methoxy]-4-ethylchromen-2-one

C18H15ClO3 — CID 23878386

IUPAC7-[(3-chlorophenyl)methoxy]-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIInChI=1S/C18H15ClO3/c1-2-13-9-18(20)22-17-10-15(6-7-16(13)17)21-11-12-4-3-5-14(19)8-12/h3-10H,2,11H2,1H3
InChIKeyCEUAFXNBXPUUQR-UHFFFAOYSA-N
MW314.77 g/mol
LogP4.59
Rot. Bonds4

About 7-[(3-chlorophenyl)methoxy]-4-ethylchromen-2-one

7-[(3-chlorophenyl)methoxy]-4-ethylchromen-2-one (PubChem CID 23878386) has the molecular formula C18H15ClO3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methoxy]-4-ethylchromen-2-one.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methoxy]-4-ethylchromen-2-one
PubChem CID23878386
Molecular FormulaC18H15ClO3
Molecular Weight314.77 g/mol
Exact Mass314.07
IUPAC Name7-[(3-chlorophenyl)methoxy]-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIInChI=1S/C18H15ClO3/c1-2-13-9-18(20)22-17-10-15(6-7-16(13)17)21-11-12-4-3-5-14(19)8-12/h3-10H,2,11H2,1H3
InChIKeyCEUAFXNBXPUUQR-UHFFFAOYSA-N
XLogP4.59
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 54.59
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 7-[(3-chlorophenyl)methoxy]-4-ethylchromen-2-one?
The IUPAC name of 7-[(3-chlorophenyl)methoxy]-4-ethylchromen-2-one (CID 23878386) is 7-[(3-chlorophenyl)methoxy]-4-ethylchromen-2-one.
What is the SMILES notation for 7-[(3-chlorophenyl)methoxy]-4-ethylchromen-2-one?
The canonical SMILES for 7-[(3-chlorophenyl)methoxy]-4-ethylchromen-2-one is CCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12.
What is the InChIKey of 7-[(3-chlorophenyl)methoxy]-4-ethylchromen-2-one?
The InChIKey is CEUAFXNBXPUUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO3/c1-2-13-9-18(20)22-17-10-15(6-7-16(13)17)21-11-12-4-3-5-14(19)8-12/h3-10H,2,11H2,1H3.
What are the key properties of 7-[(3-chlorophenyl)methoxy]-4-ethylchromen-2-one?
7-[(3-chlorophenyl)methoxy]-4-ethylchromen-2-one has a molecular weight of 314.77 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methoxy]-4-ethylchromen-2-one is sourced from PubChem (CID 23878386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).