4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid

C27H25N3O5 — CID 162640602

IUPAC4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESCCc1cccc(CNC(=O)c2nc3cccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C27H25N3O5/c1-2-17-5-3-6-19(13-17)14-28-26(32)24-29-22-8-4-7-21(23(22)25(31)30-24)16-35-15-18-9-11-20(12-10-18)27(33)34/h3-13H,2,14-16H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyCDHLOPRLDZOQMK-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.83
Rot. Bonds9

About 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid

4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (PubChem CID 162640602) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
PubChem CID162640602
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESCCc1cccc(CNC(=O)c2nc3cccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C27H25N3O5/c1-2-17-5-3-6-19(13-17)14-28-26(32)24-29-22-8-4-7-21(23(22)25(31)30-24)16-35-15-18-9-11-20(12-10-18)27(33)34/h3-13H,2,14-16H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyCDHLOPRLDZOQMK-UHFFFAOYSA-N
XLogP3.83
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]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

2-[4-[(2-Butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]benzoic acid
CID 44459584
2-[4-[(2-Butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]benzoic acid
CID 44459634
2-[4-[(2-Butyl-7-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]benzoic acid
CID 44459780
4''-(2-Butyl-4-oxo-4H-quinazolin-3-ylmethyl)-biphenyl-2-carboxylic acid
CID 44459821
5-((Benzyloxy)methyl)-N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
CID 135982287
4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 135982360
Sdccgsbi-0661687.P001
CID 135400001
(4-phenylphenyl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135512270
4-[2-amino-4-oxo-7-phenyl-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-5-yl]benzoic acid
CID 145970397
4-[2-Amino-4-oxo-3-(oxolan-2-ylmethyl)-7-(4-pentylphenyl)quinazolin-5-yl]benzoic acid
CID 145970407
4-[2-Amino-4-oxo-3-(oxolan-2-ylmethyl)-7-phenylquinazolin-5-yl]benzoic acid
CID 145970804
3-[2-Amino-4-oxo-3-(oxolan-2-ylmethyl)-7-phenylquinazolin-5-yl]benzoic acid
CID 145988827

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The IUPAC name of 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (CID 162640602) is 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is CCc1cccc(CNC(=O)c2nc3cccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The InChIKey is CDHLOPRLDZOQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-2-17-5-3-6-19(13-17)14-28-26(32)24-29-22-8-4-7-21(23(22)25(31)30-24)16-35-15-18-9-11-20(12-10-18)27(33)34/h3-13H,2,14-16H2,1H3,(H,28,32)(H,33,34)(H,29,30,31).
What are the key properties of 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid has a molecular weight of 471.51 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 162640602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).