7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one

C24H20O3 — CID 4850177

IUPAC7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one
SMILESCc1ccc2c(COc3ccc(-c4ccccc4)cc3)cc(=O)oc2c1C
InChIInChI=1S/C24H20O3/c1-16-8-13-22-20(14-23(25)27-24(22)17(16)2)15-26-21-11-9-19(10-12-21)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3
InChIKeyILIBZZMALXMPNH-UHFFFAOYSA-N
MW356.42 g/mol
LogP5.66
Rot. Bonds4

About 7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one

7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one (PubChem CID 4850177) has the molecular formula C24H20O3 and a molecular weight of 356.42 g/mol. Its IUPAC name is 7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one.

Molecular Properties

Compound Name7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one
PubChem CID4850177
Molecular FormulaC24H20O3
Molecular Weight356.42 g/mol
Exact Mass356.14
IUPAC Name7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one
SMILESCc1ccc2c(COc3ccc(-c4ccccc4)cc3)cc(=O)oc2c1C
InChIInChI=1S/C24H20O3/c1-16-8-13-22-20(14-23(25)27-24(22)17(16)2)15-26-21-11-9-19(10-12-21)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3
InChIKeyILIBZZMALXMPNH-UHFFFAOYSA-N
XLogP5.66
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.66
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

7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
4-[(7,8-dimethyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931392
7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
CID 3538080
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4666775
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
(7,8-dimethyl-2-oxochromen-4-yl)methyl pyridine-2-carboxylate
CID 2552705
4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate
CID 4644639
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 26989319
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium
CID 9436669
4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one
CID 8891439
7,8-dimethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 4814022

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one?
The IUPAC name of 7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one (CID 4850177) is 7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one.
What is the SMILES notation for 7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one?
The canonical SMILES for 7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one is Cc1ccc2c(COc3ccc(-c4ccccc4)cc3)cc(=O)oc2c1C.
What is the InChIKey of 7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one?
The InChIKey is ILIBZZMALXMPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O3/c1-16-8-13-22-20(14-23(25)27-24(22)17(16)2)15-26-21-11-9-19(10-12-21)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3.
What are the key properties of 7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one?
7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one has a molecular weight of 356.42 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one is sourced from PubChem (CID 4850177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).