(1-benzoylphenalen-1-yl)-phenylmethanone

C27H18O2 — CID 67113997

IUPAC(1-benzoylphenalen-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)C1(C(=O)c2ccccc2)C=Cc2cccc3cccc1c23
InChIInChI=1S/C27H18O2/c28-25(21-9-3-1-4-10-21)27(26(29)22-11-5-2-6-12-22)18-17-20-14-7-13-19-15-8-16-23(27)24(19)20/h1-18H
InChIKeyUTBBFQBSNMVILH-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.87
Rot. Bonds4

About (1-benzoylphenalen-1-yl)-phenylmethanone

(1-benzoylphenalen-1-yl)-phenylmethanone (PubChem CID 67113997) has the molecular formula C27H18O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (1-benzoylphenalen-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(1-benzoylphenalen-1-yl)-phenylmethanone
PubChem CID67113997
Molecular FormulaC27H18O2
Molecular Weight374.44 g/mol
Exact Mass374.13
IUPAC Name(1-benzoylphenalen-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)C1(C(=O)c2ccccc2)C=Cc2cccc3cccc1c23
InChIInChI=1S/C27H18O2/c28-25(21-9-3-1-4-10-21)27(26(29)22-11-5-2-6-12-22)18-17-20-14-7-13-19-15-8-16-23(27)24(19)20/h1-18H
InChIKeyUTBBFQBSNMVILH-UHFFFAOYSA-N
XLogP5.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-benzoylphenalen-1-yl)-phenylmethanone?
The IUPAC name of (1-benzoylphenalen-1-yl)-phenylmethanone (CID 67113997) is (1-benzoylphenalen-1-yl)-phenylmethanone.
What is the SMILES notation for (1-benzoylphenalen-1-yl)-phenylmethanone?
The canonical SMILES for (1-benzoylphenalen-1-yl)-phenylmethanone is O=C(c1ccccc1)C1(C(=O)c2ccccc2)C=Cc2cccc3cccc1c23.
What is the InChIKey of (1-benzoylphenalen-1-yl)-phenylmethanone?
The InChIKey is UTBBFQBSNMVILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O2/c28-25(21-9-3-1-4-10-21)27(26(29)22-11-5-2-6-12-22)18-17-20-14-7-13-19-15-8-16-23(27)24(19)20/h1-18H.
What are the key properties of (1-benzoylphenalen-1-yl)-phenylmethanone?
(1-benzoylphenalen-1-yl)-phenylmethanone has a molecular weight of 374.44 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzoylphenalen-1-yl)-phenylmethanone is sourced from PubChem (CID 67113997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).