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

C20H13BrO3 — CID 42637494

IUPAC2-(2-bromobenzoyl)-1,2-dihydrobenzo[f]chromen-3-one
SMILESO=C1Oc2ccc3ccccc3c2CC1C(=O)c1ccccc1Br
InChIInChI=1S/C20H13BrO3/c21-17-8-4-3-7-14(17)19(22)16-11-15-13-6-2-1-5-12(13)9-10-18(15)24-20(16)23/h1-10,16H,11H2
InChIKeyPFXVUDKRKZZZIU-UHFFFAOYSA-N
MW381.23 g/mol
LogP4.56
Rot. Bonds2

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

2-(2-bromobenzoyl)-1,2-dihydrobenzo[f]chromen-3-one (PubChem CID 42637494) has the molecular formula C20H13BrO3 and a molecular weight of 381.23 g/mol. Its IUPAC name is 2-(2-bromobenzoyl)-1,2-dihydrobenzo[f]chromen-3-one.

Molecular Properties

Compound Name2-(2-bromobenzoyl)-1,2-dihydrobenzo[f]chromen-3-one
PubChem CID42637494
Molecular FormulaC20H13BrO3
Molecular Weight381.23 g/mol
Exact Mass380.00
IUPAC Name2-(2-bromobenzoyl)-1,2-dihydrobenzo[f]chromen-3-one
SMILESO=C1Oc2ccc3ccccc3c2CC1C(=O)c1ccccc1Br
InChIInChI=1S/C20H13BrO3/c21-17-8-4-3-7-14(17)19(22)16-11-15-13-6-2-1-5-12(13)9-10-18(15)24-20(16)23/h1-10,16H,11H2
InChIKeyPFXVUDKRKZZZIU-UHFFFAOYSA-N
XLogP4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-bromobenzoyl)-1,2-dihydrobenzo[f]chromen-3-one?
The IUPAC name of 2-(2-bromobenzoyl)-1,2-dihydrobenzo[f]chromen-3-one (CID 42637494) is 2-(2-bromobenzoyl)-1,2-dihydrobenzo[f]chromen-3-one.
What is the SMILES notation for 2-(2-bromobenzoyl)-1,2-dihydrobenzo[f]chromen-3-one?
The canonical SMILES for 2-(2-bromobenzoyl)-1,2-dihydrobenzo[f]chromen-3-one is O=C1Oc2ccc3ccccc3c2CC1C(=O)c1ccccc1Br.
What is the InChIKey of 2-(2-bromobenzoyl)-1,2-dihydrobenzo[f]chromen-3-one?
The InChIKey is PFXVUDKRKZZZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrO3/c21-17-8-4-3-7-14(17)19(22)16-11-15-13-6-2-1-5-12(13)9-10-18(15)24-20(16)23/h1-10,16H,11H2.
What are the key properties of 2-(2-bromobenzoyl)-1,2-dihydrobenzo[f]chromen-3-one?
2-(2-bromobenzoyl)-1,2-dihydrobenzo[f]chromen-3-one has a molecular weight of 381.23 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromobenzoyl)-1,2-dihydrobenzo[f]chromen-3-one is sourced from PubChem (CID 42637494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).