8-bromo-6-chloro-2-(2-phenylethyl)-2,3-dihydrochromen-4-one

C17H14BrClO2 — CID 42598460

IUPAC8-bromo-6-chloro-2-(2-phenylethyl)-2,3-dihydrochromen-4-one
SMILESO=C1CC(CCc2ccccc2)Oc2c(Br)cc(Cl)cc21
InChIInChI=1S/C17H14BrClO2/c18-15-9-12(19)8-14-16(20)10-13(21-17(14)15)7-6-11-4-2-1-3-5-11/h1-5,8-9,13H,6-7,10H2
InChIKeyHLRDZMIXYBBHQS-UHFFFAOYSA-N
MW365.65 g/mol
LogP5.07
Rot. Bonds3

About 8-bromo-6-chloro-2-(2-phenylethyl)-2,3-dihydrochromen-4-one

8-bromo-6-chloro-2-(2-phenylethyl)-2,3-dihydrochromen-4-one (PubChem CID 42598460) has the molecular formula C17H14BrClO2 and a molecular weight of 365.65 g/mol. Its IUPAC name is 8-bromo-6-chloro-2-(2-phenylethyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name8-bromo-6-chloro-2-(2-phenylethyl)-2,3-dihydrochromen-4-one
PubChem CID42598460
Molecular FormulaC17H14BrClO2
Molecular Weight365.65 g/mol
Exact Mass363.99
IUPAC Name8-bromo-6-chloro-2-(2-phenylethyl)-2,3-dihydrochromen-4-one
SMILESO=C1CC(CCc2ccccc2)Oc2c(Br)cc(Cl)cc21
InChIInChI=1S/C17H14BrClO2/c18-15-9-12(19)8-14-16(20)10-13(21-17(14)15)7-6-11-4-2-1-3-5-11/h1-5,8-9,13H,6-7,10H2
InChIKeyHLRDZMIXYBBHQS-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.65
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-chloro-2-(2-phenylethyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 8-bromo-6-chloro-2-(2-phenylethyl)-2,3-dihydrochromen-4-one (CID 42598460) is 8-bromo-6-chloro-2-(2-phenylethyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 8-bromo-6-chloro-2-(2-phenylethyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 8-bromo-6-chloro-2-(2-phenylethyl)-2,3-dihydrochromen-4-one is O=C1CC(CCc2ccccc2)Oc2c(Br)cc(Cl)cc21.
What is the InChIKey of 8-bromo-6-chloro-2-(2-phenylethyl)-2,3-dihydrochromen-4-one?
The InChIKey is HLRDZMIXYBBHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClO2/c18-15-9-12(19)8-14-16(20)10-13(21-17(14)15)7-6-11-4-2-1-3-5-11/h1-5,8-9,13H,6-7,10H2.
What are the key properties of 8-bromo-6-chloro-2-(2-phenylethyl)-2,3-dihydrochromen-4-one?
8-bromo-6-chloro-2-(2-phenylethyl)-2,3-dihydrochromen-4-one has a molecular weight of 365.65 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-chloro-2-(2-phenylethyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 42598460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).