4-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]-2-hydroxybenzoic acid

C24H15N3O4 — CID 155533816

IUPAC4-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]-2-hydroxybenzoic acid
SMILESN#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C24H15N3O4/c25-14-16-7-5-15(6-8-16)9-12-22-26-20-4-2-1-3-18(20)23(29)27(22)17-10-11-19(24(30)31)21(28)13-17/h1-13,28H,(H,30,31)/b12-9+
InChIKeyYOSDIXKHGYHXLB-FMIVXFBMSA-N
MW409.40 g/mol
LogP3.83
Rot. Bonds4

About 4-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]-2-hydroxybenzoic acid

4-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]-2-hydroxybenzoic acid (PubChem CID 155533816) has the molecular formula C24H15N3O4 and a molecular weight of 409.40 g/mol. Its IUPAC name is 4-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]-2-hydroxybenzoic acid
PubChem CID155533816
Molecular FormulaC24H15N3O4
Molecular Weight409.40 g/mol
Exact Mass409.11
IUPAC Name4-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]-2-hydroxybenzoic acid
SMILESN#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C24H15N3O4/c25-14-16-7-5-15(6-8-16)9-12-22-26-20-4-2-1-3-18(20)23(29)27(22)17-10-11-19(24(30)31)21(28)13-17/h1-13,28H,(H,30,31)/b12-9+
InChIKeyYOSDIXKHGYHXLB-FMIVXFBMSA-N
XLogP3.83
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]-2-hydroxybenzoic acid (CID 155533816) is 4-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]-2-hydroxybenzoic acid is N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)c(O)c2)cc1.
What is the InChIKey of 4-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]-2-hydroxybenzoic acid?
The InChIKey is YOSDIXKHGYHXLB-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H15N3O4/c25-14-16-7-5-15(6-8-16)9-12-22-26-20-4-2-1-3-18(20)23(29)27(22)17-10-11-19(24(30)31)21(28)13-17/h1-13,28H,(H,30,31)/b12-9+.
What are the key properties of 4-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]-2-hydroxybenzoic acid?
4-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]-2-hydroxybenzoic acid has a molecular weight of 409.40 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 155533816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).