3-chloro-4-phenylmethoxychromen-2-one

C16H11ClO3 — CID 15532422

IUPAC3-chloro-4-phenylmethoxychromen-2-one
SMILESO=c1oc2ccccc2c(OCc2ccccc2)c1Cl
InChIInChI=1S/C16H11ClO3/c17-14-15(19-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)20-16(14)18/h1-9H,10H2
InChIKeyIIOQSKCUONCNRS-UHFFFAOYSA-N
MW286.71 g/mol
LogP4.03
Rot. Bonds3

About 3-chloro-4-phenylmethoxychromen-2-one

3-chloro-4-phenylmethoxychromen-2-one (PubChem CID 15532422) has the molecular formula C16H11ClO3 and a molecular weight of 286.71 g/mol. Its IUPAC name is 3-chloro-4-phenylmethoxychromen-2-one.

Molecular Properties

Compound Name3-chloro-4-phenylmethoxychromen-2-one
PubChem CID15532422
Molecular FormulaC16H11ClO3
Molecular Weight286.71 g/mol
Exact Mass286.04
IUPAC Name3-chloro-4-phenylmethoxychromen-2-one
SMILESO=c1oc2ccccc2c(OCc2ccccc2)c1Cl
InChIInChI=1S/C16H11ClO3/c17-14-15(19-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)20-16(14)18/h1-9H,10H2
InChIKeyIIOQSKCUONCNRS-UHFFFAOYSA-N
XLogP4.03
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 54.03
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 3-chloro-4-phenylmethoxychromen-2-one?
The IUPAC name of 3-chloro-4-phenylmethoxychromen-2-one (CID 15532422) is 3-chloro-4-phenylmethoxychromen-2-one.
What is the SMILES notation for 3-chloro-4-phenylmethoxychromen-2-one?
The canonical SMILES for 3-chloro-4-phenylmethoxychromen-2-one is O=c1oc2ccccc2c(OCc2ccccc2)c1Cl.
What is the InChIKey of 3-chloro-4-phenylmethoxychromen-2-one?
The InChIKey is IIOQSKCUONCNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3/c17-14-15(19-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)20-16(14)18/h1-9H,10H2.
What are the key properties of 3-chloro-4-phenylmethoxychromen-2-one?
3-chloro-4-phenylmethoxychromen-2-one has a molecular weight of 286.71 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-phenylmethoxychromen-2-one is sourced from PubChem (CID 15532422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).