3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid

C23H14F2N2O3 — CID 71819828

IUPAC3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(C=Cc3ccc(F)c(F)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H14F2N2O3/c24-18-10-8-14(12-19(18)25)9-11-21-26-20-7-2-1-6-17(20)22(28)27(21)16-5-3-4-15(13-16)23(29)30/h1-13H,(H,29,30)
InChIKeyOTIACRFPGYZTJS-UHFFFAOYSA-N
MW404.37 g/mol
LogP4.53
Rot. Bonds4

About 3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid

3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (PubChem CID 71819828) has the molecular formula C23H14F2N2O3 and a molecular weight of 404.37 g/mol. Its IUPAC name is 3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
PubChem CID71819828
Molecular FormulaC23H14F2N2O3
Molecular Weight404.37 g/mol
Exact Mass404.10
IUPAC Name3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(C=Cc3ccc(F)c(F)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H14F2N2O3/c24-18-10-8-14(12-19(18)25)9-11-21-26-20-7-2-1-6-17(20)22(28)27(21)16-5-3-4-15(13-16)23(29)30/h1-13H,(H,29,30)
InChIKeyOTIACRFPGYZTJS-UHFFFAOYSA-N
XLogP4.53
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 6616536
N-[4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]acetamide
CID 6616549
3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 4978929
3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 155526108
3-[2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzamide
CID 118858186
4-[2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 135419107
2-[2-(3-hydroxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 67228667
3-(3-aminophenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
CID 78322132
2-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(4-hydroxyphenyl)quinazolin-4-one
CID 92955316
3-(3-chlorophenyl)-2-[2-(2-chlorophenyl)ethenyl]quinazolin-4-one
CID 2965083
3-(3-methylphenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2928566
2-[2-(4-hydroxyphenyl)ethenyl]-3-naphthalen-2-ylquinazolin-4-one
CID 3776041

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The IUPAC name of 3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (CID 71819828) is 3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.
What is the SMILES notation for 3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The canonical SMILES for 3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is O=C(O)c1cccc(-n2c(C=Cc3ccc(F)c(F)c3)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The InChIKey is OTIACRFPGYZTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2N2O3/c24-18-10-8-14(12-19(18)25)9-11-21-26-20-7-2-1-6-17(20)22(28)27(21)16-5-3-4-15(13-16)23(29)30/h1-13H,(H,29,30).
What are the key properties of 3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid has a molecular weight of 404.37 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is sourced from PubChem (CID 71819828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).