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

C30H23BrO4 — CID 88683396

IUPAC3-[1-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(CCO)(c1ccccc1)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H23BrO4/c31-24-16-12-21(13-17-24)20-10-14-23(15-11-20)30(18-19-32,22-6-2-1-3-7-22)27-28(33)25-8-4-5-9-26(25)35-29(27)34/h1-17,32-33H,18-19H2
InChIKeyBAVIRXMNMXMSMZ-UHFFFAOYSA-N
MW527.41 g/mol
LogP6.64
Rot. Bonds6

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

3-[1-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one (PubChem CID 88683396) has the molecular formula C30H23BrO4 and a molecular weight of 527.41 g/mol. Its IUPAC name is 3-[1-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[1-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one
PubChem CID88683396
Molecular FormulaC30H23BrO4
Molecular Weight527.41 g/mol
Exact Mass526.08
IUPAC Name3-[1-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(CCO)(c1ccccc1)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H23BrO4/c31-24-16-12-21(13-17-24)20-10-14-23(15-11-20)30(18-19-32,22-6-2-1-3-7-22)27-28(33)25-8-4-5-9-26(25)35-29(27)34/h1-17,32-33H,18-19H2
InChIKeyBAVIRXMNMXMSMZ-UHFFFAOYSA-N
XLogP6.64
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 ≤ 56.64
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

2-(4-hydroxy-2-oxochromen-3-yl)-2-phenylpentanoic acid
CID 87780260
3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one
CID 56998907
3-[1-[4-(4-bromophenyl)phenyl]pentyl]-4-hydroxychromen-2-one
CID 57291068
3-[(1R)-3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one
CID 54718697
4-hydroxy-3-(2-oxo-4-phenylnonan-4-yl)chromen-2-one
CID 87377269
4-hydroxy-3-methylchromen-2-one
CID 54687016
N-[2-(4-bromophenyl)-4-oxofuro[3,2-c]chromen-3-yl]benzamide
CID 135024757
3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one
CID 54706753
1-(4-bromophenyl)-3-phenyldibenzofuran
CID 135295838
3-[(2S)-1-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxychromen-2-one
CID 57186316
3,4-dihydroxy-6-phenylchromen-2-one
CID 54690428
4-hydroxy-3-sulfanylchromen-2-one
CID 54676635

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[1-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one (CID 88683396) is 3-[1-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[1-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[1-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1C(CCO)(c1ccccc1)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[1-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one?
The InChIKey is BAVIRXMNMXMSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrO4/c31-24-16-12-21(13-17-24)20-10-14-23(15-11-20)30(18-19-32,22-6-2-1-3-7-22)27-28(33)25-8-4-5-9-26(25)35-29(27)34/h1-17,32-33H,18-19H2.
What are the key properties of 3-[1-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one?
3-[1-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one has a molecular weight of 527.41 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 88683396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).