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

C26H23BrO3 — CID 57291068

IUPAC3-[1-[4-(4-bromophenyl)phenyl]pentyl]-4-hydroxychromen-2-one
SMILESCCCCC(c1ccc(-c2ccc(Br)cc2)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C26H23BrO3/c1-2-3-6-21(24-25(28)22-7-4-5-8-23(22)30-26(24)29)19-11-9-17(10-12-19)18-13-15-20(27)16-14-18/h4-5,7-16,21,28H,2-3,6H2,1H3
InChIKeyGVOWNNHJSTWZOP-UHFFFAOYSA-N
MW463.37 g/mol
LogP7.25
Rot. Bonds6

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

3-[1-[4-(4-bromophenyl)phenyl]pentyl]-4-hydroxychromen-2-one (PubChem CID 57291068) has the molecular formula C26H23BrO3 and a molecular weight of 463.37 g/mol. Its IUPAC name is 3-[1-[4-(4-bromophenyl)phenyl]pentyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[1-[4-(4-bromophenyl)phenyl]pentyl]-4-hydroxychromen-2-one
PubChem CID57291068
Molecular FormulaC26H23BrO3
Molecular Weight463.37 g/mol
Exact Mass462.08
IUPAC Name3-[1-[4-(4-bromophenyl)phenyl]pentyl]-4-hydroxychromen-2-one
SMILESCCCCC(c1ccc(-c2ccc(Br)cc2)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C26H23BrO3/c1-2-3-6-21(24-25(28)22-7-4-5-8-23(22)30-26(24)29)19-11-9-17(10-12-19)18-13-15-20(27)16-14-18/h4-5,7-16,21,28H,2-3,6H2,1H3
InChIKeyGVOWNNHJSTWZOP-UHFFFAOYSA-N
XLogP7.25
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 57.25
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]butyl]-4-hydroxychromen-2-one
CID 56998907
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
1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87484130
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-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-bromophenyl)phenyl]pentyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[1-[4-(4-bromophenyl)phenyl]pentyl]-4-hydroxychromen-2-one (CID 57291068) is 3-[1-[4-(4-bromophenyl)phenyl]pentyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[1-[4-(4-bromophenyl)phenyl]pentyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[1-[4-(4-bromophenyl)phenyl]pentyl]-4-hydroxychromen-2-one is CCCCC(c1ccc(-c2ccc(Br)cc2)cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[1-[4-(4-bromophenyl)phenyl]pentyl]-4-hydroxychromen-2-one?
The InChIKey is GVOWNNHJSTWZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrO3/c1-2-3-6-21(24-25(28)22-7-4-5-8-23(22)30-26(24)29)19-11-9-17(10-12-19)18-13-15-20(27)16-14-18/h4-5,7-16,21,28H,2-3,6H2,1H3.
What are the key properties of 3-[1-[4-(4-bromophenyl)phenyl]pentyl]-4-hydroxychromen-2-one?
3-[1-[4-(4-bromophenyl)phenyl]pentyl]-4-hydroxychromen-2-one has a molecular weight of 463.37 g/mol, XLogP of 7.25, 6 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]pentyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 57291068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).