4-(chloromethyl)-7-ethoxychromen-2-one

C12H11ClO3 — CID 71339287

IUPAC4-(chloromethyl)-7-ethoxychromen-2-one
SMILESCCOc1ccc2c(CCl)cc(=O)oc2c1
InChIInChI=1S/C12H11ClO3/c1-2-15-9-3-4-10-8(7-13)5-12(14)16-11(10)6-9/h3-6H,2,7H2,1H3
InChIKeyRWMRBNNWQLUEFX-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.93
Rot. Bonds3

About 4-(chloromethyl)-7-ethoxychromen-2-one

4-(chloromethyl)-7-ethoxychromen-2-one (PubChem CID 71339287) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is 4-(chloromethyl)-7-ethoxychromen-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-7-ethoxychromen-2-one
PubChem CID71339287
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Name4-(chloromethyl)-7-ethoxychromen-2-one
SMILESCCOc1ccc2c(CCl)cc(=O)oc2c1
InChIInChI=1S/C12H11ClO3/c1-2-15-9-3-4-10-8(7-13)5-12(14)16-11(10)6-9/h3-6H,2,7H2,1H3
InChIKeyRWMRBNNWQLUEFX-UHFFFAOYSA-N
XLogP2.93
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-7-prop-2-enoxychromen-2-one
CID 20566397
(4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8024114
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
7-ethoxy-4-phenylchromen-2-one
CID 678937
4-ethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 112788238
4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one
CID 51356823
6-ethoxy-4-propylchromen-2-one
CID 134087770
2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9436663
4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 7818890
6-ethoxy-4-[(4-ethoxy-N-methylanilino)methyl]chromen-2-one
CID 23606545
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 26024046
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-7-ethoxychromen-2-one?
The IUPAC name of 4-(chloromethyl)-7-ethoxychromen-2-one (CID 71339287) is 4-(chloromethyl)-7-ethoxychromen-2-one.
What is the SMILES notation for 4-(chloromethyl)-7-ethoxychromen-2-one?
The canonical SMILES for 4-(chloromethyl)-7-ethoxychromen-2-one is CCOc1ccc2c(CCl)cc(=O)oc2c1.
What is the InChIKey of 4-(chloromethyl)-7-ethoxychromen-2-one?
The InChIKey is RWMRBNNWQLUEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3/c1-2-15-9-3-4-10-8(7-13)5-12(14)16-11(10)6-9/h3-6H,2,7H2,1H3.
What are the key properties of 4-(chloromethyl)-7-ethoxychromen-2-one?
4-(chloromethyl)-7-ethoxychromen-2-one has a molecular weight of 238.67 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-7-ethoxychromen-2-one is sourced from PubChem (CID 71339287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).