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

C27H25N3O5 — CID 164609489

IUPAC4-[[2-[(4-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESCCc1ccc(CNC(=O)c2nc3cccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C27H25N3O5/c1-2-17-6-8-18(9-7-17)14-28-26(32)24-29-22-5-3-4-21(23(22)25(31)30-24)16-35-15-19-10-12-20(13-11-19)27(33)34/h3-13H,2,14-16H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyQTZUQAOPZDDZLB-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.83
Rot. Bonds9

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

4-[[2-[(4-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (PubChem CID 164609489) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 4-[[2-[(4-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
PubChem CID164609489
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name4-[[2-[(4-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESCCc1ccc(CNC(=O)c2nc3cccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C27H25N3O5/c1-2-17-6-8-18(9-7-17)14-28-26(32)24-29-22-5-3-4-21(23(22)25(31)30-24)16-35-15-19-10-12-20(13-11-19)27(33)34/h3-13H,2,14-16H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyQTZUQAOPZDDZLB-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-[(4-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-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
Antimalarial agent 2
CID 162640602
4-[[8-chloro-2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 164609522
4-[[2-[(3-ethylphenyl)methylcarbamoyl]-8-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 164609790
4-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 164613948
5-[(4-carbamoylphenyl)methoxymethyl]-N-[(3-ethylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 164620712

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The IUPAC name of 4-[[2-[(4-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (CID 164609489) is 4-[[2-[(4-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 4-[[2-[(4-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is CCc1ccc(CNC(=O)c2nc3cccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)cc1.
What is the InChIKey of 4-[[2-[(4-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The InChIKey is QTZUQAOPZDDZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-2-17-6-8-18(9-7-17)14-28-26(32)24-29-22-5-3-4-21(23(22)25(31)30-24)16-35-15-19-10-12-20(13-11-19)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-[(4-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
4-[[2-[(4-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-[(4-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 164609489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).