4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one

C18H15ClO3 — CID 7858868

IUPAC4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(COc3cccc(Cl)c3)c2cc1C
InChIInChI=1S/C18H15ClO3/c1-11-6-16-13(8-18(20)22-17(16)7-12(11)2)10-21-15-5-3-4-14(19)9-15/h3-9H,10H2,1-2H3
InChIKeyWFPIEEJGBQHSGK-UHFFFAOYSA-N
MW314.77 g/mol
LogP4.64
Rot. Bonds3

About 4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one

4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one (PubChem CID 7858868) has the molecular formula C18H15ClO3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one
PubChem CID7858868
Molecular FormulaC18H15ClO3
Molecular Weight314.77 g/mol
Exact Mass314.07
IUPAC Name4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(COc3cccc(Cl)c3)c2cc1C
InChIInChI=1S/C18H15ClO3/c1-11-6-16-13(8-18(20)22-17(16)7-12(11)2)10-21-15-5-3-4-14(19)9-15/h3-9H,10H2,1-2H3
InChIKeyWFPIEEJGBQHSGK-UHFFFAOYSA-N
XLogP4.64
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 54.64
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

4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 7818890
6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one
CID 7832785
4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4043101
6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one
CID 7467569
4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
CID 9251054
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8914762
4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one
CID 26388407
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7803829
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931369
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde
CID 7960443
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922777

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one (CID 7858868) is 4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(COc3cccc(Cl)c3)c2cc1C.
What is the InChIKey of 4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one?
The InChIKey is WFPIEEJGBQHSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO3/c1-11-6-16-13(8-18(20)22-17(16)7-12(11)2)10-21-15-5-3-4-14(19)9-15/h3-9H,10H2,1-2H3.
What are the key properties of 4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one?
4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one has a molecular weight of 314.77 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 7858868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).