4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one

C22H22O4 — CID 163639139

IUPAC4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one
SMILESCC(=O)Cc1c(C)c2ccc(OCc3cccc(C)c3)c(C)c2oc1=O
InChIInChI=1S/C22H22O4/c1-13-6-5-7-17(10-13)12-25-20-9-8-18-15(3)19(11-14(2)23)22(24)26-21(18)16(20)4/h5-10H,11-12H2,1-4H3
InChIKeyQQBFWRCXDIRMLL-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.43
Rot. Bonds5

About 4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one

4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one (PubChem CID 163639139) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one.

Molecular Properties

Compound Name4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one
PubChem CID163639139
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one
SMILESCC(=O)Cc1c(C)c2ccc(OCc3cccc(C)c3)c(C)c2oc1=O
InChIInChI=1S/C22H22O4/c1-13-6-5-7-17(10-13)12-25-20-9-8-18-15(3)19(11-14(2)23)22(24)26-21(18)16(20)4/h5-10H,11-12H2,1-4H3
InChIKeyQQBFWRCXDIRMLL-UHFFFAOYSA-N
XLogP4.43
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.43
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

4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one
CID 163710421
7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one
CID 163862292
2-[4,8-dimethyl-7-(naphthalen-2-ylmethoxy)-2-oxochromen-3-yl]acetate
CID 7083931
7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one
CID 163478234
2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 163607907
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
3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 71462562
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
[4,8-dimethyl-2-oxo-3-(2-oxopropyl)chromen-7-yl] 3-chlorobenzenesulfonate
CID 163669412
2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 155531834
2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate
CID 7083781
methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate
CID 1332937

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one?
The IUPAC name of 4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one (CID 163639139) is 4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one.
What is the SMILES notation for 4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one?
The canonical SMILES for 4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one is CC(=O)Cc1c(C)c2ccc(OCc3cccc(C)c3)c(C)c2oc1=O.
What is the InChIKey of 4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one?
The InChIKey is QQBFWRCXDIRMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-13-6-5-7-17(10-13)12-25-20-9-8-18-15(3)19(11-14(2)23)22(24)26-21(18)16(20)4/h5-10H,11-12H2,1-4H3.
What are the key properties of 4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one?
4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one has a molecular weight of 350.41 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one is sourced from PubChem (CID 163639139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).