7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one

C24H26O4 — CID 163478234

IUPAC7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one
SMILESCC(=O)CCc1c(C)c2ccc(OCc3cc(C)ccc3C)c(C)c2oc1=O
InChIInChI=1S/C24H26O4/c1-14-6-7-15(2)19(12-14)13-27-22-11-10-20-17(4)21(9-8-16(3)25)24(26)28-23(20)18(22)5/h6-7,10-12H,8-9,13H2,1-5H3
InChIKeyBYAWBUWCTYNICZ-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.13
Rot. Bonds6

About 7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one

7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one (PubChem CID 163478234) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one.

Molecular Properties

Compound Name7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one
PubChem CID163478234
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Name7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one
SMILESCC(=O)CCc1c(C)c2ccc(OCc3cc(C)ccc3C)c(C)c2oc1=O
InChIInChI=1S/C24H26O4/c1-14-6-7-15(2)19(12-14)13-27-22-11-10-20-17(4)21(9-8-16(3)25)24(26)28-23(20)18(22)5/h6-7,10-12H,8-9,13H2,1-5H3
InChIKeyBYAWBUWCTYNICZ-UHFFFAOYSA-N
XLogP5.13
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;3-[7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid
CID 163860951
4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one
CID 163639139
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one
CID 163862292
methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate
CID 45271668
3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 71462562
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one
CID 163710421
ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate
CID 1298171
ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 1296102
2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 155531834
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370

Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one?
The IUPAC name of 7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one (CID 163478234) is 7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one.
What is the SMILES notation for 7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one?
The canonical SMILES for 7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one is CC(=O)CCc1c(C)c2ccc(OCc3cc(C)ccc3C)c(C)c2oc1=O.
What is the InChIKey of 7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one?
The InChIKey is BYAWBUWCTYNICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4/c1-14-6-7-15(2)19(12-14)13-27-22-11-10-20-17(4)21(9-8-16(3)25)24(26)28-23(20)18(22)5/h6-7,10-12H,8-9,13H2,1-5H3.
What are the key properties of 7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one?
7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one has a molecular weight of 378.47 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one is sourced from PubChem (CID 163478234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).