9-(2,4-dioxo-1-phenylquinazolin-3-yl)nonanoic acid

C23H26N2O4 — CID 10453240

IUPAC9-(2,4-dioxo-1-phenylquinazolin-3-yl)nonanoic acid
SMILESO=C(O)CCCCCCCCn1c(=O)c2ccccc2n(-c2ccccc2)c1=O
InChIInChI=1S/C23H26N2O4/c26-21(27)16-8-3-1-2-4-11-17-24-22(28)19-14-9-10-15-20(19)25(23(24)29)18-12-6-5-7-13-18/h5-7,9-10,12-15H,1-4,8,11,16-17H2,(H,26,27)
InChIKeyLIXZXUMBYWILRZ-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.97
Rot. Bonds10

About 9-(2,4-dioxo-1-phenylquinazolin-3-yl)nonanoic acid

9-(2,4-dioxo-1-phenylquinazolin-3-yl)nonanoic acid (PubChem CID 10453240) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 9-(2,4-dioxo-1-phenylquinazolin-3-yl)nonanoic acid.

Molecular Properties

Compound Name9-(2,4-dioxo-1-phenylquinazolin-3-yl)nonanoic acid
PubChem CID10453240
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name9-(2,4-dioxo-1-phenylquinazolin-3-yl)nonanoic acid
SMILESO=C(O)CCCCCCCCn1c(=O)c2ccccc2n(-c2ccccc2)c1=O
InChIInChI=1S/C23H26N2O4/c26-21(27)16-8-3-1-2-4-11-17-24-22(28)19-14-9-10-15-20(19)25(23(24)29)18-12-6-5-7-13-18/h5-7,9-10,12-15H,1-4,8,11,16-17H2,(H,26,27)
InChIKeyLIXZXUMBYWILRZ-UHFFFAOYSA-N
XLogP3.97
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dioxo-1-phenylquinazolin-3-yl)nonanoic acid?
The IUPAC name of 9-(2,4-dioxo-1-phenylquinazolin-3-yl)nonanoic acid (CID 10453240) is 9-(2,4-dioxo-1-phenylquinazolin-3-yl)nonanoic acid.
What is the SMILES notation for 9-(2,4-dioxo-1-phenylquinazolin-3-yl)nonanoic acid?
The canonical SMILES for 9-(2,4-dioxo-1-phenylquinazolin-3-yl)nonanoic acid is O=C(O)CCCCCCCCn1c(=O)c2ccccc2n(-c2ccccc2)c1=O.
What is the InChIKey of 9-(2,4-dioxo-1-phenylquinazolin-3-yl)nonanoic acid?
The InChIKey is LIXZXUMBYWILRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c26-21(27)16-8-3-1-2-4-11-17-24-22(28)19-14-9-10-15-20(19)25(23(24)29)18-12-6-5-7-13-18/h5-7,9-10,12-15H,1-4,8,11,16-17H2,(H,26,27).
What are the key properties of 9-(2,4-dioxo-1-phenylquinazolin-3-yl)nonanoic acid?
9-(2,4-dioxo-1-phenylquinazolin-3-yl)nonanoic acid has a molecular weight of 394.47 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dioxo-1-phenylquinazolin-3-yl)nonanoic acid is sourced from PubChem (CID 10453240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).