6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one

C18H14Cl2O3 — CID 23824130

IUPAC6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCc3ccc(Cl)cc3)c(Cl)cc12
InChIInChI=1S/C18H14Cl2O3/c1-2-12-7-18(21)23-16-9-17(15(20)8-14(12)16)22-10-11-3-5-13(19)6-4-11/h3-9H,2,10H2,1H3
InChIKeyATYQXUANHGXFET-UHFFFAOYSA-N
MW349.21 g/mol
LogP5.24
Rot. Bonds4

About 6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one

6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one (PubChem CID 23824130) has the molecular formula C18H14Cl2O3 and a molecular weight of 349.21 g/mol. Its IUPAC name is 6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one
PubChem CID23824130
Molecular FormulaC18H14Cl2O3
Molecular Weight349.21 g/mol
Exact Mass348.03
IUPAC Name6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCc3ccc(Cl)cc3)c(Cl)cc12
InChIInChI=1S/C18H14Cl2O3/c1-2-12-7-18(21)23-16-9-17(15(20)8-14(12)16)22-10-11-3-5-13(19)6-4-11/h3-9H,2,10H2,1H3
InChIKeyATYQXUANHGXFET-UHFFFAOYSA-N
XLogP5.24
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.21
LogP ≤ 55.24
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

6-chloro-4-ethyl-7-phenylmethoxychromen-2-one
CID 886322
7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one
CID 23826738
6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one
CID 805749
6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one
CID 23911560
6-chloro-4-ethyl-7-phenacyloxychromen-2-one
CID 4914995
4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile
CID 4825255
6-chloro-7-[(4-ethenylphenyl)methoxy]-4-methylchromen-2-one
CID 1332729
6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one
CID 7832785
7-butoxy-6-chloro-4-propylchromen-2-one
CID 2222811
4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one
CID 23969072
6-chloro-4-ethyl-7-[(1R)-1-phenylethoxy]chromen-2-one
CID 7375637
(6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate
CID 2292434

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one?
The IUPAC name of 6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one (CID 23824130) is 6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one?
The canonical SMILES for 6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one is CCc1cc(=O)oc2cc(OCc3ccc(Cl)cc3)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one?
The InChIKey is ATYQXUANHGXFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2O3/c1-2-12-7-18(21)23-16-9-17(15(20)8-14(12)16)22-10-11-3-5-13(19)6-4-11/h3-9H,2,10H2,1H3.
What are the key properties of 6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one?
6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one has a molecular weight of 349.21 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one is sourced from PubChem (CID 23824130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).