7-butoxy-6-chloro-4-propylchromen-2-one

C16H19ClO3 — CID 2222811

IUPAC7-butoxy-6-chloro-4-propylchromen-2-one
SMILESCCCCOc1cc2oc(=O)cc(CCC)c2cc1Cl
InChIInChI=1S/C16H19ClO3/c1-3-5-7-19-15-10-14-12(9-13(15)17)11(6-4-2)8-16(18)20-14/h8-10H,3-7H2,1-2H3
InChIKeyWUFGREPMXXEYDP-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.58
Rot. Bonds6

About 7-butoxy-6-chloro-4-propylchromen-2-one

7-butoxy-6-chloro-4-propylchromen-2-one (PubChem CID 2222811) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is 7-butoxy-6-chloro-4-propylchromen-2-one.

Molecular Properties

Compound Name7-butoxy-6-chloro-4-propylchromen-2-one
PubChem CID2222811
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Name7-butoxy-6-chloro-4-propylchromen-2-one
SMILESCCCCOc1cc2oc(=O)cc(CCC)c2cc1Cl
InChIInChI=1S/C16H19ClO3/c1-3-5-7-19-15-10-14-12(9-13(15)17)11(6-4-2)8-16(18)20-14/h8-10H,3-7H2,1-2H3
InChIKeyWUFGREPMXXEYDP-UHFFFAOYSA-N
XLogP4.58
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one
CID 886362
(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid
CID 938033
2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-[3-(dimethylamino)propyl]acetamide
CID 4901940
6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one
CID 23911560
7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one
CID 23826738
4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one
CID 23969072
prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 23963113
4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one
CID 2254928
6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one
CID 805749
6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one
CID 1324405
(4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate
CID 2293295
6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one
CID 23824130

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-6-chloro-4-propylchromen-2-one?
The IUPAC name of 7-butoxy-6-chloro-4-propylchromen-2-one (CID 2222811) is 7-butoxy-6-chloro-4-propylchromen-2-one.
What is the SMILES notation for 7-butoxy-6-chloro-4-propylchromen-2-one?
The canonical SMILES for 7-butoxy-6-chloro-4-propylchromen-2-one is CCCCOc1cc2oc(=O)cc(CCC)c2cc1Cl.
What is the InChIKey of 7-butoxy-6-chloro-4-propylchromen-2-one?
The InChIKey is WUFGREPMXXEYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO3/c1-3-5-7-19-15-10-14-12(9-13(15)17)11(6-4-2)8-16(18)20-14/h8-10H,3-7H2,1-2H3.
What are the key properties of 7-butoxy-6-chloro-4-propylchromen-2-one?
7-butoxy-6-chloro-4-propylchromen-2-one has a molecular weight of 294.78 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-6-chloro-4-propylchromen-2-one is sourced from PubChem (CID 2222811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).