CID 24998459

C36H27O4 — CID 24998459

IUPAC—
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)C([C]1[CH][CH][CH][CH]1)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C36H27O4/c37-33(26-17-5-1-6-18-26)31(34(38)27-19-7-2-8-20-27)30(25-15-13-14-16-25)32(35(39)28-21-9-3-10-22-28)36(40)29-23-11-4-12-24-29/h1-24,30-32H
InChIKeySBZFKUDPYNUBCQ-UHFFFAOYSA-N
MW523.61 g/mol
LogP6.77
Rot. Bonds11

About CID 24998459

CID 24998459 (PubChem CID 24998459) has the molecular formula C36H27O4 and a molecular weight of 523.61 g/mol.

Molecular Properties

Compound NameCID 24998459
PubChem CID24998459
Molecular FormulaC36H27O4
Molecular Weight523.61 g/mol
Exact Mass523.19
IUPAC Name—
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)C([C]1[CH][CH][CH][CH]1)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C36H27O4/c37-33(26-17-5-1-6-18-26)31(34(38)27-19-7-2-8-20-27)30(25-15-13-14-16-25)32(35(39)28-21-9-3-10-22-28)36(40)29-23-11-4-12-24-29/h1-24,30-32H
InChIKeySBZFKUDPYNUBCQ-UHFFFAOYSA-N
XLogP6.77
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
CID 11146858
CID 11146858
2-(dimethoxymethyl)-1,3-diphenylpropane-1,3-dione
CID 641430
2-[ethyl(methyl)amino]-1-phenylpropan-1-one
CID 43794825
1-phenyl-2-propan-2-ylpentane-1,3-dione
CID 134940183
2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione
CID 86121634
2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione
CID 177391410
2-fluoro-3-hydroxy-1-phenylpropan-1-one
CID 45080752
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
(2R)-2-chloro-2-fluoro-1-phenylethanone
CID 93494146
2-hydroxy-1,2-diphenylethanone
CID 159399559

Frequently Asked Questions

What is the IUPAC name of CID 24998459?
The IUPAC name of CID 24998459 (CID 24998459) is not available.
What is the SMILES notation for CID 24998459?
The canonical SMILES for CID 24998459 is O=C(c1ccccc1)C(C(=O)c1ccccc1)C([C]1[CH][CH][CH][CH]1)C(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of CID 24998459?
The InChIKey is SBZFKUDPYNUBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27O4/c37-33(26-17-5-1-6-18-26)31(34(38)27-19-7-2-8-20-27)30(25-15-13-14-16-25)32(35(39)28-21-9-3-10-22-28)36(40)29-23-11-4-12-24-29/h1-24,30-32H.
What are the key properties of CID 24998459?
CID 24998459 has a molecular weight of 523.61 g/mol, XLogP of 6.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24998459 is sourced from PubChem (CID 24998459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).