2-(4-bromo-2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one

C16H12BrFO3 — CID 114673847

IUPAC2-(4-bromo-2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1ccc2c(c1)C(=O)CC(c1ccc(Br)cc1F)O2
InChIInChI=1S/C16H12BrFO3/c1-20-10-3-5-15-12(7-10)14(19)8-16(21-15)11-4-2-9(17)6-13(11)18/h2-7,16H,8H2,1H3
InChIKeyNBJWUEDNFBQFCB-UHFFFAOYSA-N
MW351.17 g/mol
LogP4.30
Rot. Bonds2

About 2-(4-bromo-2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one

2-(4-bromo-2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one (PubChem CID 114673847) has the molecular formula C16H12BrFO3 and a molecular weight of 351.17 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
PubChem CID114673847
Molecular FormulaC16H12BrFO3
Molecular Weight351.17 g/mol
Exact Mass350.00
IUPAC Name2-(4-bromo-2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1ccc2c(c1)C(=O)CC(c1ccc(Br)cc1F)O2
InChIInChI=1S/C16H12BrFO3/c1-20-10-3-5-15-12(7-10)14(19)8-16(21-15)11-4-2-9(17)6-13(11)18/h2-7,16H,8H2,1H3
InChIKeyNBJWUEDNFBQFCB-UHFFFAOYSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-difluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 114673920
2-(3-bromophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 114673979
6-bromo-2-(2-fluorophenyl)-2,3-dihydrochromen-4-one
CID 58424087
2-(4-bromo-2-chlorophenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 114672447
(2S)-2-(4-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 853029
(2R)-2-(2,3-dimethoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 688727
7-bromo-2-(2,4-difluorophenyl)-2,3-dihydrochromen-4-one
CID 114673069
6-bromo-2-(2,5-difluorophenyl)-2,3-dihydrochromen-4-one
CID 114674291
2-(2,6-dichlorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 114673789
6-bromo-2-(2-bromo-4-chlorophenyl)-2,3-dihydrochromen-4-one
CID 114674168
2-(3-bromophenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 114672505
6-bromo-2-(3,4,5-trifluorophenyl)-2,3-dihydrochromen-4-one
CID 114674398

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one (CID 114673847) is 2-(4-bromo-2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one is COc1ccc2c(c1)C(=O)CC(c1ccc(Br)cc1F)O2.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one?
The InChIKey is NBJWUEDNFBQFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO3/c1-20-10-3-5-15-12(7-10)14(19)8-16(21-15)11-4-2-9(17)6-13(11)18/h2-7,16H,8H2,1H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one?
2-(4-bromo-2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one has a molecular weight of 351.17 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 114673847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).