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

C27H25N3O5 — CID 24747655

IUPACN,N-dimethylformamide;3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESCN(C)C=O.COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C24H18N2O4.C3H7NO/c1-30-19-12-9-16(10-13-19)11-14-22-25-21-8-3-2-7-20(21)23(27)26(22)18-6-4-5-17(15-18)24(28)29;1-4(2)3-5/h2-15H,1H3,(H,28,29);3H,1-2H3/b14-11+;
InChIKeyGRMUUUBFYAHVDR-JHGYPSGKSA-N
MW471.51 g/mol
LogP3.97
Rot. Bonds6

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

N,N-dimethylformamide;3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (PubChem CID 24747655) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is N,N-dimethylformamide;3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.

Molecular Properties

Compound NameN,N-dimethylformamide;3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
PubChem CID24747655
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC NameN,N-dimethylformamide;3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESCN(C)C=O.COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C24H18N2O4.C3H7NO/c1-30-19-12-9-16(10-13-19)11-14-22-25-21-8-3-2-7-20(21)23(27)26(22)18-6-4-5-17(15-18)24(28)29;1-4(2)3-5/h2-15H,1H3,(H,28,29);3H,1-2H3/b14-11+;
InChIKeyGRMUUUBFYAHVDR-JHGYPSGKSA-N
XLogP3.97
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The IUPAC name of N,N-dimethylformamide;3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (CID 24747655) is N,N-dimethylformamide;3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.
What is the SMILES notation for N,N-dimethylformamide;3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The canonical SMILES for N,N-dimethylformamide;3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is CN(C)C=O.COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of N,N-dimethylformamide;3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The InChIKey is GRMUUUBFYAHVDR-JHGYPSGKSA-N. The full InChI is InChI=1S/C24H18N2O4.C3H7NO/c1-30-19-12-9-16(10-13-19)11-14-22-25-21-8-3-2-7-20(21)23(27)26(22)18-6-4-5-17(15-18)24(28)29;1-4(2)3-5/h2-15H,1H3,(H,28,29);3H,1-2H3/b14-11+;.
What are the key properties of N,N-dimethylformamide;3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
N,N-dimethylformamide;3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid has a molecular weight of 471.51 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylformamide;3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is sourced from PubChem (CID 24747655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).