3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one

C25H21BrO3 — CID 56998907

IUPAC3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one
SMILESCCCC(c1ccc(-c2ccc(Br)cc2)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C25H21BrO3/c1-2-5-20(23-24(27)21-6-3-4-7-22(21)29-25(23)28)18-10-8-16(9-11-18)17-12-14-19(26)15-13-17/h3-4,6-15,20,27H,2,5H2,1H3
InChIKeyXNMBYKJFKHCKAN-UHFFFAOYSA-N
MW449.34 g/mol
LogP6.86
Rot. Bonds5

About 3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one

3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one (PubChem CID 56998907) has the molecular formula C25H21BrO3 and a molecular weight of 449.34 g/mol. Its IUPAC name is 3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one
PubChem CID56998907
Molecular FormulaC25H21BrO3
Molecular Weight449.34 g/mol
Exact Mass448.07
IUPAC Name3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one
SMILESCCCC(c1ccc(-c2ccc(Br)cc2)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C25H21BrO3/c1-2-5-20(23-24(27)21-6-3-4-7-22(21)29-25(23)28)18-10-8-16(9-11-18)17-12-14-19(26)15-13-17/h3-4,6-15,20,27H,2,5H2,1H3
InChIKeyXNMBYKJFKHCKAN-UHFFFAOYSA-N
XLogP6.86
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.34
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[1-[4-(4-bromophenyl)phenyl]pentyl]-4-hydroxychromen-2-one
CID 57291068
3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one
CID 54724918
3-[(1R)-3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one
CID 54718697
4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
CID 54704412
3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one
CID 54706753
4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one
CID 54730049
3-(1,3-diphenylpropyl)-4-hydroxychromen-2-one
CID 54711496
4-hydroxy-3-[3-oxo-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one
CID 54684642
3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxychromen-2-one
CID 57066229
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87484130

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one (CID 56998907) is 3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one is CCCC(c1ccc(-c2ccc(Br)cc2)cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one?
The InChIKey is XNMBYKJFKHCKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrO3/c1-2-5-20(23-24(27)21-6-3-4-7-22(21)29-25(23)28)18-10-8-16(9-11-18)17-12-14-19(26)15-13-17/h3-4,6-15,20,27H,2,5H2,1H3.
What are the key properties of 3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one?
3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one has a molecular weight of 449.34 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 56998907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).