7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one

C18H14O4 — CID 45104722

IUPAC7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one
SMILESCc1cccc(C(=O)c2c(O)ccc3c(C)cc(=O)oc23)c1
InChIInChI=1S/C18H14O4/c1-10-4-3-5-12(8-10)17(21)16-14(19)7-6-13-11(2)9-15(20)22-18(13)16/h3-9,19H,1-2H3
InChIKeyLBFHJUDQAKADIX-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.35
Rot. Bonds2

About 7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one

7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one (PubChem CID 45104722) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one
PubChem CID45104722
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one
SMILESCc1cccc(C(=O)c2c(O)ccc3c(C)cc(=O)oc23)c1
InChIInChI=1S/C18H14O4/c1-10-4-3-5-12(8-10)17(21)16-14(19)7-6-13-11(2)9-15(20)22-18(13)16/h3-9,19H,1-2H3
InChIKeyLBFHJUDQAKADIX-UHFFFAOYSA-N
XLogP3.35
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one
CID 71511144
8-(furan-2-carbonyl)-7-hydroxy-4-methylchromen-2-one
CID 45104609
2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid
CID 175599461
4-methyl-8-(3-methylbenzoyl)-9-phenylfuro[2,3-h]chromen-2-one
CID 44554561
8-[(E)-3-(furan-2-yl)prop-2-enoyl]-7-hydroxy-4-methylchromen-2-one
CID 6073975
7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 14398361
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 8708493
bis(3-methylphenyl)methanone
CID 17848
7-hydroxy-8-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methylchromen-2-one
CID 6842564
2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc
CID 135484814
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate
CID 19172547
7-hydroxy-4-methyl-8-[(4-methylphenyl)diazenyl]chromen-2-one
CID 135758956

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one?
The IUPAC name of 7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one (CID 45104722) is 7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one?
The canonical SMILES for 7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one is Cc1cccc(C(=O)c2c(O)ccc3c(C)cc(=O)oc23)c1.
What is the InChIKey of 7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one?
The InChIKey is LBFHJUDQAKADIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4/c1-10-4-3-5-12(8-10)17(21)16-14(19)7-6-13-11(2)9-15(20)22-18(13)16/h3-9,19H,1-2H3.
What are the key properties of 7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one?
7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one has a molecular weight of 294.31 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one is sourced from PubChem (CID 45104722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).