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

C30H23BrO4 — CID 54680085

IUPAC3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1
InChIInChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2
InChIKeyOWNRRUFOJXFKCU-UHFFFAOYSA-N
MW527.41 g/mol
LogP7.18
Rot. Bonds6

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

3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one (PubChem CID 54680085) has the molecular formula C30H23BrO4 and a molecular weight of 527.41 g/mol. Its IUPAC name is 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one
PubChem CID54680085
Molecular FormulaC30H23BrO4
Molecular Weight527.41 g/mol
Exact Mass526.08
IUPAC Name3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1
InChIInChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2
InChIKeyOWNRRUFOJXFKCU-UHFFFAOYSA-N
XLogP7.18
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.41
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Brodifacoum
CID 54680676
S,R-Warfarin alcohol
CID 54723704
3,3'-(4-Isopropylbenzylidene)bis(4-hydroxycoumarin)
CID 54677783
R,S-Warfarin alcohol
CID 54736486
3-(3-(4'-Bromo(1,1'-biphenyl)-4-yl)-3-oxo-1-phenylpropyl)-4-hydroxy-2-benzopyrone
CID 54682125
3-[[4-[Bis(4-hydroxy-2-oxo-chromen-3-yl)methyl]phenyl]-(4-hydroxy-2-oxo-chromen-3-yl)methyl]-4-hydroxy-chromen-2-one
CID 54686375
3-[3-[4-(4-Bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]chromene-2,4-dione
CID 10007106
3,3'-(p-Tolylmethylene)bis(4-hydroxy-2h-chromen-2-one)
CID 54690225
S,S-Warfarin alcohol
CID 56842683
4-(4-bromophenyl)-3,4-dihydro-2H,5H-pyrano[3,2-c]chromene-2,5-dione
CID 4919806
4-hydroxy-3-[(4-hydroxy-2-oxo-chromen-3-yl)-[4-[(E)-styryl]phenyl]methyl]chromen-2-one
CID 54685683
4-Hydroxy-3-[(4-hydroxy-2-oxo-chromen-3-yl)-(4-phenylphenyl)methyl]chromen-2-one
CID 54695479

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one (CID 54680085) is 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1.
What is the InChIKey of 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one?
The InChIKey is OWNRRUFOJXFKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2.
What are the key properties of 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one?
3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one has a molecular weight of 527.41 g/mol, XLogP of 7.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54680085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).