4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one

C22H23ClO3 — CID 23969072

IUPAC4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one
SMILESCCCCc1cc(=O)oc2cc(OCc3cc(C)ccc3C)c(Cl)cc12
InChIInChI=1S/C22H23ClO3/c1-4-5-6-16-10-22(24)26-20-12-21(19(23)11-18(16)20)25-13-17-9-14(2)7-8-15(17)3/h7-12H,4-6,13H2,1-3H3
InChIKeyXKARCUUAAIOIQK-UHFFFAOYSA-N
MW370.88 g/mol
LogP5.98
Rot. Bonds6

About 4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one

4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one (PubChem CID 23969072) has the molecular formula C22H23ClO3 and a molecular weight of 370.88 g/mol. Its IUPAC name is 4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one.

Molecular Properties

Compound Name4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one
PubChem CID23969072
Molecular FormulaC22H23ClO3
Molecular Weight370.88 g/mol
Exact Mass370.13
IUPAC Name4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one
SMILESCCCCc1cc(=O)oc2cc(OCc3cc(C)ccc3C)c(Cl)cc12
InChIInChI=1S/C22H23ClO3/c1-4-5-6-16-10-22(24)26-20-12-21(19(23)11-18(16)20)25-13-17-9-14(2)7-8-15(17)3/h7-12H,4-6,13H2,1-3H3
InChIKeyXKARCUUAAIOIQK-UHFFFAOYSA-N
XLogP5.98
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.88
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one
CID 23826738
6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one
CID 23911560
7-butoxy-6-chloro-4-propylchromen-2-one
CID 2222811
(4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate
CID 2293295
4-butyl-6-methylchromen-2-one
CID 6613364
6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one
CID 7832785
4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one
CID 2254928
4-butyl-6-methylchromen-2-one;formonitrile
CID 6613363
6-chloro-4-ethyl-7-phenylmethoxychromen-2-one
CID 886322
6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one
CID 23824130
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 5238919
6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one
CID 1324405

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one?
The IUPAC name of 4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one (CID 23969072) is 4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one.
What is the SMILES notation for 4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one?
The canonical SMILES for 4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one is CCCCc1cc(=O)oc2cc(OCc3cc(C)ccc3C)c(Cl)cc12.
What is the InChIKey of 4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one?
The InChIKey is XKARCUUAAIOIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClO3/c1-4-5-6-16-10-22(24)26-20-12-21(19(23)11-18(16)20)25-13-17-9-14(2)7-8-15(17)3/h7-12H,4-6,13H2,1-3H3.
What are the key properties of 4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one?
4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one has a molecular weight of 370.88 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one is sourced from PubChem (CID 23969072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).