4-(2,6-difluorophenyl)-2-[[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]methyl]-4-oxobutanoic acid

C26H20F2N2O5 — CID 18444022

IUPAC4-(2,6-difluorophenyl)-2-[[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]methyl]-4-oxobutanoic acid
SMILESCn1c(=O)n(-c2ccc(CC(CC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(=O)c2ccccc21
InChIInChI=1S/C26H20F2N2O5/c1-29-21-8-3-2-5-18(21)24(32)30(26(29)35)17-11-9-15(10-12-17)13-16(25(33)34)14-22(31)23-19(27)6-4-7-20(23)28/h2-12,16H,13-14H2,1H3,(H,33,34)
InChIKeyFGRFDKAZFQTSBJ-UHFFFAOYSA-N
MW478.45 g/mol
LogP3.48
Rot. Bonds7

About 4-(2,6-difluorophenyl)-2-[[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]methyl]-4-oxobutanoic acid

4-(2,6-difluorophenyl)-2-[[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]methyl]-4-oxobutanoic acid (PubChem CID 18444022) has the molecular formula C26H20F2N2O5 and a molecular weight of 478.45 g/mol. Its IUPAC name is 4-(2,6-difluorophenyl)-2-[[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,6-difluorophenyl)-2-[[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]methyl]-4-oxobutanoic acid
PubChem CID18444022
Molecular FormulaC26H20F2N2O5
Molecular Weight478.45 g/mol
Exact Mass478.13
IUPAC Name4-(2,6-difluorophenyl)-2-[[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]methyl]-4-oxobutanoic acid
SMILESCn1c(=O)n(-c2ccc(CC(CC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(=O)c2ccccc21
InChIInChI=1S/C26H20F2N2O5/c1-29-21-8-3-2-5-18(21)24(32)30(26(29)35)17-11-9-15(10-12-17)13-16(25(33)34)14-22(31)23-19(27)6-4-7-20(23)28/h2-12,16H,13-14H2,1H3,(H,33,34)
InChIKeyFGRFDKAZFQTSBJ-UHFFFAOYSA-N
XLogP3.48
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(2,6-difluorophenyl)-2-[[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]methyl]-4-oxobutanoic 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

4-((1-Methyl-2,4-dioxo-6-(3-phenylprop-1-YN-1-YL)-1,4-dihydroquinazolin-3(2H)-YL)methyl)benzoic acid
CID 10224181
Cyclohexanecarboxylic acid, 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1,4-dihydro-5-methyl-2,4-dioxo-3(2H)-quinazolinyl]methyl]-, trans-
CID 72549782
1,3-Bis[(2-fluorophenyl)methyl]quinazoline-2,4-dione
CID 1517495
1-[(3-Fluorophenyl)methyl]-3-[2-(3-methylphenyl)ethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 15989659
Cyclohexanecarboxylic acid, 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1,4-dihydro-2,4-dioxo-3(2H)-quinazolinyl]methyl]-, trans-
CID 72549316
4-[[1-[[2-Cyano-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549540
Tnks1/2-IN-1
CID 72549541
4-[[1-[[2-Cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549542
Ketanserin tartrate hydrate
CID 44246718
2-[4-[4-[4-Oxo-1-(phenylcarbamoyl)-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid
CID 58064559
1-[(4-Fluorophenyl)methyl]-3-(2-methylphenyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 15989278
9-(2,4-Dioxo-1-phenylquinazolin-3-yl)nonanoic acid
CID 10453240

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluorophenyl)-2-[[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(2,6-difluorophenyl)-2-[[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]methyl]-4-oxobutanoic acid (CID 18444022) is 4-(2,6-difluorophenyl)-2-[[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,6-difluorophenyl)-2-[[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(2,6-difluorophenyl)-2-[[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]methyl]-4-oxobutanoic acid is Cn1c(=O)n(-c2ccc(CC(CC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(=O)c2ccccc21.
What is the InChIKey of 4-(2,6-difluorophenyl)-2-[[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]methyl]-4-oxobutanoic acid?
The InChIKey is FGRFDKAZFQTSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O5/c1-29-21-8-3-2-5-18(21)24(32)30(26(29)35)17-11-9-15(10-12-17)13-16(25(33)34)14-22(31)23-19(27)6-4-7-20(23)28/h2-12,16H,13-14H2,1H3,(H,33,34).
What are the key properties of 4-(2,6-difluorophenyl)-2-[[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]methyl]-4-oxobutanoic acid?
4-(2,6-difluorophenyl)-2-[[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]methyl]-4-oxobutanoic acid has a molecular weight of 478.45 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorophenyl)-2-[[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 18444022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).