3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]chromene-2,4-dione

C30H23BrO4 — CID 10007106

IUPAC3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]chromene-2,4-dione
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/h1-17,25-26,28,32H,18H2
InChIKeyQUNMLCCVZLKSGL-UHFFFAOYSA-N
MW527.41 g/mol
LogP6.74
Rot. Bonds6

About 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]chromene-2,4-dione

3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]chromene-2,4-dione (PubChem CID 10007106) 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]chromene-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]chromene-2,4-dione
PubChem CID10007106
Molecular FormulaC30H23BrO4
Molecular Weight527.41 g/mol
Exact Mass526.08
IUPAC Name3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]chromene-2,4-dione
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/h1-17,25-26,28,32H,18H2
InChIKeyQUNMLCCVZLKSGL-UHFFFAOYSA-N
XLogP6.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.41
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]chromene-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]chromene-2,4-dione?
The IUPAC name of 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]chromene-2,4-dione (CID 10007106) is 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]chromene-2,4-dione.
What is the SMILES notation for 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]chromene-2,4-dione?
The canonical SMILES for 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]chromene-2,4-dione 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]chromene-2,4-dione?
The InChIKey is QUNMLCCVZLKSGL-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/h1-17,25-26,28,32H,18H2.
What are the key properties of 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]chromene-2,4-dione?
3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]chromene-2,4-dione has a molecular weight of 527.41 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 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]chromene-2,4-dione is sourced from PubChem (CID 10007106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).