2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one

C21H16O4 — CID 747847

IUPAC2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one
SMILESCOc1ccc(-c2cc3c(ccc4ccccc43)oc2=O)cc1OC
InChIInChI=1S/C21H16O4/c1-23-19-10-8-14(11-20(19)24-2)16-12-17-15-6-4-3-5-13(15)7-9-18(17)25-21(16)22/h3-12H,1-2H3
InChIKeyRTHLUXXSEISSOY-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.63
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one

2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one (PubChem CID 747847) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one
PubChem CID747847
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one
SMILESCOc1ccc(-c2cc3c(ccc4ccccc43)oc2=O)cc1OC
InChIInChI=1S/C21H16O4/c1-23-19-10-8-14(11-20(19)24-2)16-12-17-15-6-4-3-5-13(15)7-9-18(17)25-21(16)22/h3-12H,1-2H3
InChIKeyRTHLUXXSEISSOY-UHFFFAOYSA-N
XLogP4.63
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxyphenyl)benzo[f]chromen-3-one
CID 102366848
2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one
CID 102171378
3-(3,4-dimethoxyphenyl)-2-methoxybenzo[f]chromen-1-one
CID 73346146
6-(3,4-dimethoxyphenyl)-3-phenylfuro[3,2-g]chromen-7-one
CID 4913756
2,8-di(chrysen-6-yl)dibenzofuran
CID 87692920
[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate
CID 7198451
2-(3,4-dimethoxyphenyl)chromen-4-one
CID 158873505
3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one
CID 1424965
2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one
CID 155812709
2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one
CID 4036429
8-methyl-2-[3-[3-(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]benzo[f]chromen-3-one
CID 142252672
1,4-bis[2-methoxy-5-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione;3-(4-tert-butylphenyl)-4-[4-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]-5-(4-phenylphenyl)-1,2,4-triazole;2-(4-naphthalen-1-ylnaphthalen-1-yl)benzo[f]chromen-3-one
CID 158314326

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one (CID 747847) is 2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one is COc1ccc(-c2cc3c(ccc4ccccc43)oc2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one?
The InChIKey is RTHLUXXSEISSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4/c1-23-19-10-8-14(11-20(19)24-2)16-12-17-15-6-4-3-5-13(15)7-9-18(17)25-21(16)22/h3-12H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one?
2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one has a molecular weight of 332.36 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one is sourced from PubChem (CID 747847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).