2-(3-chloropropyl)-7-methoxychromen-4-one

C13H13ClO3 — CID 134910908

IUPAC2-(3-chloropropyl)-7-methoxychromen-4-one
SMILESCOc1ccc2c(=O)cc(CCCCl)oc2c1
InChIInChI=1S/C13H13ClO3/c1-16-9-4-5-11-12(15)7-10(3-2-6-14)17-13(11)8-9/h4-5,7-8H,2-3,6H2,1H3
InChIKeyFPLOBQWULQTVHX-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.97
Rot. Bonds4

About 2-(3-chloropropyl)-7-methoxychromen-4-one

2-(3-chloropropyl)-7-methoxychromen-4-one (PubChem CID 134910908) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(3-chloropropyl)-7-methoxychromen-4-one.

Molecular Properties

Compound Name2-(3-chloropropyl)-7-methoxychromen-4-one
PubChem CID134910908
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name2-(3-chloropropyl)-7-methoxychromen-4-one
SMILESCOc1ccc2c(=O)cc(CCCCl)oc2c1
InChIInChI=1S/C13H13ClO3/c1-16-9-4-5-11-12(15)7-10(3-2-6-14)17-13(11)8-9/h4-5,7-8H,2-3,6H2,1H3
InChIKeyFPLOBQWULQTVHX-UHFFFAOYSA-N
XLogP2.97
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-7-methoxychromen-4-one
CID 10013150
2-(3-chloropropyl)chromen-4-one
CID 11127898
2-[(2-iodophenoxy)methyl]-7-methoxychromen-4-one
CID 15160791
7-methoxy-2-(pyridin-3-ylmethyl)chromen-4-one
CID 127027266
2-(aminomethyl)-7-[(4-methoxyphenyl)methoxy]chromen-4-one;ethane
CID 145235878
7-hydroxy-2-[(4-methoxyphenyl)methyl]chromen-4-one
CID 10708015
methyl 7-methoxy-4-oxochromene-2-carboxylate
CID 739444
7-(2-methylbut-3-yn-2-yloxy)-2-propylchromen-4-one
CID 11300207
7-methoxychromen-4-one;nonane
CID 175037162
2-(aminomethyl)-7-ethoxychromen-4-one;hydrochloride
CID 82020833
2-(4-bromophenyl)-7-methoxychromen-4-one
CID 25032618
(4-oxo-2-propylchromen-7-yl) sulfamate
CID 11087274

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-7-methoxychromen-4-one?
The IUPAC name of 2-(3-chloropropyl)-7-methoxychromen-4-one (CID 134910908) is 2-(3-chloropropyl)-7-methoxychromen-4-one.
What is the SMILES notation for 2-(3-chloropropyl)-7-methoxychromen-4-one?
The canonical SMILES for 2-(3-chloropropyl)-7-methoxychromen-4-one is COc1ccc2c(=O)cc(CCCCl)oc2c1.
What is the InChIKey of 2-(3-chloropropyl)-7-methoxychromen-4-one?
The InChIKey is FPLOBQWULQTVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-16-9-4-5-11-12(15)7-10(3-2-6-14)17-13(11)8-9/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 2-(3-chloropropyl)-7-methoxychromen-4-one?
2-(3-chloropropyl)-7-methoxychromen-4-one has a molecular weight of 252.70 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-7-methoxychromen-4-one is sourced from PubChem (CID 134910908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).