5-oxo-5-phenanthren-2-yl-3-phenylpentanal

C25H20O2 — CID 89077134

IUPAC5-oxo-5-phenanthren-2-yl-3-phenylpentanal
SMILESO=CCC(CC(=O)c1ccc2c(ccc3ccccc32)c1)c1ccccc1
InChIInChI=1S/C25H20O2/c26-15-14-20(18-6-2-1-3-7-18)17-25(27)22-12-13-24-21(16-22)11-10-19-8-4-5-9-23(19)24/h1-13,15-16,20H,14,17H2
InChIKeyNRBKOOVYNLVPPK-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.94
Rot. Bonds6

About 5-oxo-5-phenanthren-2-yl-3-phenylpentanal

5-oxo-5-phenanthren-2-yl-3-phenylpentanal (PubChem CID 89077134) has the molecular formula C25H20O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 5-oxo-5-phenanthren-2-yl-3-phenylpentanal.

Molecular Properties

Compound Name5-oxo-5-phenanthren-2-yl-3-phenylpentanal
PubChem CID89077134
Molecular FormulaC25H20O2
Molecular Weight352.43 g/mol
Exact Mass352.15
IUPAC Name5-oxo-5-phenanthren-2-yl-3-phenylpentanal
SMILESO=CCC(CC(=O)c1ccc2c(ccc3ccccc32)c1)c1ccccc1
InChIInChI=1S/C25H20O2/c26-15-14-20(18-6-2-1-3-7-18)17-25(27)22-12-13-24-21(16-22)11-10-19-8-4-5-9-23(19)24/h1-13,15-16,20H,14,17H2
InChIKeyNRBKOOVYNLVPPK-UHFFFAOYSA-N
XLogP5.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-phenanthren-2-yl-3-phenylpentanal?
The IUPAC name of 5-oxo-5-phenanthren-2-yl-3-phenylpentanal (CID 89077134) is 5-oxo-5-phenanthren-2-yl-3-phenylpentanal.
What is the SMILES notation for 5-oxo-5-phenanthren-2-yl-3-phenylpentanal?
The canonical SMILES for 5-oxo-5-phenanthren-2-yl-3-phenylpentanal is O=CCC(CC(=O)c1ccc2c(ccc3ccccc32)c1)c1ccccc1.
What is the InChIKey of 5-oxo-5-phenanthren-2-yl-3-phenylpentanal?
The InChIKey is NRBKOOVYNLVPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O2/c26-15-14-20(18-6-2-1-3-7-18)17-25(27)22-12-13-24-21(16-22)11-10-19-8-4-5-9-23(19)24/h1-13,15-16,20H,14,17H2.
What are the key properties of 5-oxo-5-phenanthren-2-yl-3-phenylpentanal?
5-oxo-5-phenanthren-2-yl-3-phenylpentanal has a molecular weight of 352.43 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-phenanthren-2-yl-3-phenylpentanal is sourced from PubChem (CID 89077134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).