7-bromo-2-(4-ethylphenyl)-2,3-dihydrochromen-4-one

C17H15BrO2 — CID 114673270

IUPAC7-bromo-2-(4-ethylphenyl)-2,3-dihydrochromen-4-one
SMILESCCc1ccc(C2CC(=O)c3ccc(Br)cc3O2)cc1
InChIInChI=1S/C17H15BrO2/c1-2-11-3-5-12(6-4-11)16-10-15(19)14-8-7-13(18)9-17(14)20-16/h3-9,16H,2,10H2,1H3
InChIKeyLVHMYWDECBIYJT-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.72
Rot. Bonds2

About 7-bromo-2-(4-ethylphenyl)-2,3-dihydrochromen-4-one

7-bromo-2-(4-ethylphenyl)-2,3-dihydrochromen-4-one (PubChem CID 114673270) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 7-bromo-2-(4-ethylphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7-bromo-2-(4-ethylphenyl)-2,3-dihydrochromen-4-one
PubChem CID114673270
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name7-bromo-2-(4-ethylphenyl)-2,3-dihydrochromen-4-one
SMILESCCc1ccc(C2CC(=O)c3ccc(Br)cc3O2)cc1
InChIInChI=1S/C17H15BrO2/c1-2-11-3-5-12(6-4-11)16-10-15(19)14-8-7-13(18)9-17(14)20-16/h3-9,16H,2,10H2,1H3
InChIKeyLVHMYWDECBIYJT-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(4-ethylphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 7-bromo-2-(4-ethylphenyl)-2,3-dihydrochromen-4-one (CID 114673270) is 7-bromo-2-(4-ethylphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7-bromo-2-(4-ethylphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 7-bromo-2-(4-ethylphenyl)-2,3-dihydrochromen-4-one is CCc1ccc(C2CC(=O)c3ccc(Br)cc3O2)cc1.
What is the InChIKey of 7-bromo-2-(4-ethylphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is LVHMYWDECBIYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-2-11-3-5-12(6-4-11)16-10-15(19)14-8-7-13(18)9-17(14)20-16/h3-9,16H,2,10H2,1H3.
What are the key properties of 7-bromo-2-(4-ethylphenyl)-2,3-dihydrochromen-4-one?
7-bromo-2-(4-ethylphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 331.21 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(4-ethylphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 114673270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).