8-(chloromethyl)-3-methyl-2-phenylchromen-4-one

C17H13ClO2 — CID 19972408

IUPAC8-(chloromethyl)-3-methyl-2-phenylchromen-4-one
SMILESCc1c(-c2ccccc2)oc2c(CCl)cccc2c1=O
InChIInChI=1S/C17H13ClO2/c1-11-15(19)14-9-5-8-13(10-18)17(14)20-16(11)12-6-3-2-4-7-12/h2-9H,10H2,1H3
InChIKeyHORAOKMGKDQDED-UHFFFAOYSA-N
MW284.74 g/mol
LogP4.51
Rot. Bonds2

About 8-(chloromethyl)-3-methyl-2-phenylchromen-4-one

8-(chloromethyl)-3-methyl-2-phenylchromen-4-one (PubChem CID 19972408) has the molecular formula C17H13ClO2 and a molecular weight of 284.74 g/mol. Its IUPAC name is 8-(chloromethyl)-3-methyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-(chloromethyl)-3-methyl-2-phenylchromen-4-one
PubChem CID19972408
Molecular FormulaC17H13ClO2
Molecular Weight284.74 g/mol
Exact Mass284.06
IUPAC Name8-(chloromethyl)-3-methyl-2-phenylchromen-4-one
SMILESCc1c(-c2ccccc2)oc2c(CCl)cccc2c1=O
InChIInChI=1S/C17H13ClO2/c1-11-15(19)14-9-5-8-13(10-18)17(14)20-16(11)12-6-3-2-4-7-12/h2-9H,10H2,1H3
InChIKeyHORAOKMGKDQDED-UHFFFAOYSA-N
XLogP4.51
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(chloromethyl)-3-methyl-2-phenylchromen-4-one?
The IUPAC name of 8-(chloromethyl)-3-methyl-2-phenylchromen-4-one (CID 19972408) is 8-(chloromethyl)-3-methyl-2-phenylchromen-4-one.
What is the SMILES notation for 8-(chloromethyl)-3-methyl-2-phenylchromen-4-one?
The canonical SMILES for 8-(chloromethyl)-3-methyl-2-phenylchromen-4-one is Cc1c(-c2ccccc2)oc2c(CCl)cccc2c1=O.
What is the InChIKey of 8-(chloromethyl)-3-methyl-2-phenylchromen-4-one?
The InChIKey is HORAOKMGKDQDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO2/c1-11-15(19)14-9-5-8-13(10-18)17(14)20-16(11)12-6-3-2-4-7-12/h2-9H,10H2,1H3.
What are the key properties of 8-(chloromethyl)-3-methyl-2-phenylchromen-4-one?
8-(chloromethyl)-3-methyl-2-phenylchromen-4-one has a molecular weight of 284.74 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(chloromethyl)-3-methyl-2-phenylchromen-4-one is sourced from PubChem (CID 19972408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).