2-(3-methoxybenzoyl)-1,2-dihydrobenzo[f]chromen-3-one

C21H16O4 — CID 67130523

IUPAC2-(3-methoxybenzoyl)-1,2-dihydrobenzo[f]chromen-3-one
SMILESCOc1cccc(C(=O)C2Cc3c(ccc4ccccc34)OC2=O)c1
InChIInChI=1S/C21H16O4/c1-24-15-7-4-6-14(11-15)20(22)18-12-17-16-8-3-2-5-13(16)9-10-19(17)25-21(18)23/h2-11,18H,12H2,1H3
InChIKeyNOQNGSZAIRJVLH-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.81
Rot. Bonds3

About 2-(3-methoxybenzoyl)-1,2-dihydrobenzo[f]chromen-3-one

2-(3-methoxybenzoyl)-1,2-dihydrobenzo[f]chromen-3-one (PubChem CID 67130523) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-(3-methoxybenzoyl)-1,2-dihydrobenzo[f]chromen-3-one.

Molecular Properties

Compound Name2-(3-methoxybenzoyl)-1,2-dihydrobenzo[f]chromen-3-one
PubChem CID67130523
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name2-(3-methoxybenzoyl)-1,2-dihydrobenzo[f]chromen-3-one
SMILESCOc1cccc(C(=O)C2Cc3c(ccc4ccccc34)OC2=O)c1
InChIInChI=1S/C21H16O4/c1-24-15-7-4-6-14(11-15)20(22)18-12-17-16-8-3-2-5-13(16)9-10-19(17)25-21(18)23/h2-11,18H,12H2,1H3
InChIKeyNOQNGSZAIRJVLH-UHFFFAOYSA-N
XLogP3.81
TPSA52.60 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 ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxybenzoyl)-1,2-dihydrobenzo[f]chromen-3-one?
The IUPAC name of 2-(3-methoxybenzoyl)-1,2-dihydrobenzo[f]chromen-3-one (CID 67130523) is 2-(3-methoxybenzoyl)-1,2-dihydrobenzo[f]chromen-3-one.
What is the SMILES notation for 2-(3-methoxybenzoyl)-1,2-dihydrobenzo[f]chromen-3-one?
The canonical SMILES for 2-(3-methoxybenzoyl)-1,2-dihydrobenzo[f]chromen-3-one is COc1cccc(C(=O)C2Cc3c(ccc4ccccc34)OC2=O)c1.
What is the InChIKey of 2-(3-methoxybenzoyl)-1,2-dihydrobenzo[f]chromen-3-one?
The InChIKey is NOQNGSZAIRJVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4/c1-24-15-7-4-6-14(11-15)20(22)18-12-17-16-8-3-2-5-13(16)9-10-19(17)25-21(18)23/h2-11,18H,12H2,1H3.
What are the key properties of 2-(3-methoxybenzoyl)-1,2-dihydrobenzo[f]chromen-3-one?
2-(3-methoxybenzoyl)-1,2-dihydrobenzo[f]chromen-3-one has a molecular weight of 332.36 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxybenzoyl)-1,2-dihydrobenzo[f]chromen-3-one is sourced from PubChem (CID 67130523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).