4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-oxoquinazolin-3-yl]benzoic acid;N,N-dimethylformamide

C28H28N4O4 — CID 24747641

IUPAC4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-oxoquinazolin-3-yl]benzoic acid;N,N-dimethylformamide
SMILESCN(C)C=O.CN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H21N3O3.C3H7NO/c1-27(2)19-12-7-17(8-13-19)9-16-23-26-22-6-4-3-5-21(22)24(29)28(23)20-14-10-18(11-15-20)25(30)31;1-4(2)3-5/h3-16H,1-2H3,(H,30,31);3H,1-2H3/b16-9+;
InChIKeyFQNLYEFJLFFOAH-QOVZSLTQSA-N
MW484.56 g/mol
LogP4.02
Rot. Bonds6

About 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-oxoquinazolin-3-yl]benzoic acid;N,N-dimethylformamide

4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-oxoquinazolin-3-yl]benzoic acid;N,N-dimethylformamide (PubChem CID 24747641) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-oxoquinazolin-3-yl]benzoic acid;N,N-dimethylformamide.

Molecular Properties

Compound Name4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-oxoquinazolin-3-yl]benzoic acid;N,N-dimethylformamide
PubChem CID24747641
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-oxoquinazolin-3-yl]benzoic acid;N,N-dimethylformamide
SMILESCN(C)C=O.CN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H21N3O3.C3H7NO/c1-27(2)19-12-7-17(8-13-19)9-16-23-26-22-6-4-3-5-21(22)24(29)28(23)20-14-10-18(11-15-20)25(30)31;1-4(2)3-5/h3-16H,1-2H3,(H,30,31);3H,1-2H3/b16-9+;
InChIKeyFQNLYEFJLFFOAH-QOVZSLTQSA-N
XLogP4.02
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-oxoquinazolin-3-yl]benzoic acid;N,N-dimethylformamide?
The IUPAC name of 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-oxoquinazolin-3-yl]benzoic acid;N,N-dimethylformamide (CID 24747641) is 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-oxoquinazolin-3-yl]benzoic acid;N,N-dimethylformamide.
What is the SMILES notation for 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-oxoquinazolin-3-yl]benzoic acid;N,N-dimethylformamide?
The canonical SMILES for 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-oxoquinazolin-3-yl]benzoic acid;N,N-dimethylformamide is CN(C)C=O.CN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-oxoquinazolin-3-yl]benzoic acid;N,N-dimethylformamide?
The InChIKey is FQNLYEFJLFFOAH-QOVZSLTQSA-N. The full InChI is InChI=1S/C25H21N3O3.C3H7NO/c1-27(2)19-12-7-17(8-13-19)9-16-23-26-22-6-4-3-5-21(22)24(29)28(23)20-14-10-18(11-15-20)25(30)31;1-4(2)3-5/h3-16H,1-2H3,(H,30,31);3H,1-2H3/b16-9+;.
What are the key properties of 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-oxoquinazolin-3-yl]benzoic acid;N,N-dimethylformamide?
4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-oxoquinazolin-3-yl]benzoic acid;N,N-dimethylformamide has a molecular weight of 484.56 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-oxoquinazolin-3-yl]benzoic acid;N,N-dimethylformamide is sourced from PubChem (CID 24747641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).