methyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate

C24H16F2N2O3 — CID 6616536

IUPACmethyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C=Cc3ccc(F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H16F2N2O3/c1-31-24(30)16-8-10-17(11-9-16)28-22(13-7-15-6-12-19(25)20(26)14-15)27-21-5-3-2-4-18(21)23(28)29/h2-14H,1H3
InChIKeyIUIMIQPCCXZIMS-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.62
Rot. Bonds4

About methyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate

methyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate (PubChem CID 6616536) has the molecular formula C24H16F2N2O3 and a molecular weight of 418.40 g/mol. Its IUPAC name is methyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
PubChem CID6616536
Molecular FormulaC24H16F2N2O3
Molecular Weight418.40 g/mol
Exact Mass418.11
IUPAC Namemethyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C=Cc3ccc(F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H16F2N2O3/c1-31-24(30)16-8-10-17(11-9-16)28-22(13-7-15-6-12-19(25)20(26)14-15)27-21-5-3-2-4-18(21)23(28)29/h2-14H,1H3
InChIKeyIUIMIQPCCXZIMS-UHFFFAOYSA-N
XLogP4.62
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate 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

N-[4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]acetamide
CID 6616549
3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 71819828
3-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-one
CID 2978952
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
2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one
CID 71960265
2-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(4-hydroxyphenyl)quinazolin-4-one
CID 92955316
3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 5336410
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 2880218
2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 5379493
2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-3-phenylquinazolin-4-one
CID 31472984
2-[2-(4-ethylphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2957556

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate?
The IUPAC name of methyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate (CID 6616536) is methyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate?
The canonical SMILES for methyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate is COC(=O)c1ccc(-n2c(C=Cc3ccc(F)c(F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of methyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate?
The InChIKey is IUIMIQPCCXZIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N2O3/c1-31-24(30)16-8-10-17(11-9-16)28-22(13-7-15-6-12-19(25)20(26)14-15)27-21-5-3-2-4-18(21)23(28)29/h2-14H,1H3.
What are the key properties of methyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate?
methyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate has a molecular weight of 418.40 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate is sourced from PubChem (CID 6616536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).