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

C25H21N3O5 — CID 164623099

IUPAC4-[[2-(benzylcarbamoyl)-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COCc2cccc3nc(C(=O)NCc4ccccc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C25H21N3O5/c29-23-21-19(15-33-14-17-9-11-18(12-10-17)25(31)32)7-4-8-20(21)27-22(28-23)24(30)26-13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,26,30)(H,31,32)(H,27,28,29)
InChIKeyODSUACCMSZKRDX-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.27
Rot. Bonds8

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

4-[[2-(benzylcarbamoyl)-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (PubChem CID 164623099) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-[[2-(benzylcarbamoyl)-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(benzylcarbamoyl)-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
PubChem CID164623099
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name4-[[2-(benzylcarbamoyl)-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COCc2cccc3nc(C(=O)NCc4ccccc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C25H21N3O5/c29-23-21-19(15-33-14-17-9-11-18(12-10-17)25(31)32)7-4-8-20(21)27-22(28-23)24(30)26-13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,26,30)(H,31,32)(H,27,28,29)
InChIKeyODSUACCMSZKRDX-UHFFFAOYSA-N
XLogP3.27
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[2-(benzylcarbamoyl)-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid with MolForge

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Related Compounds

Benzyl N-{[4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)phenyl]methyl}carbamate
CID 135566971
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-[[2-[(4-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 164609489
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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(benzylcarbamoyl)-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The IUPAC name of 4-[[2-(benzylcarbamoyl)-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (CID 164623099) is 4-[[2-(benzylcarbamoyl)-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 4-[[2-(benzylcarbamoyl)-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 4-[[2-(benzylcarbamoyl)-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is O=C(O)c1ccc(COCc2cccc3nc(C(=O)NCc4ccccc4)[nH]c(=O)c23)cc1.
What is the InChIKey of 4-[[2-(benzylcarbamoyl)-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The InChIKey is ODSUACCMSZKRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c29-23-21-19(15-33-14-17-9-11-18(12-10-17)25(31)32)7-4-8-20(21)27-22(28-23)24(30)26-13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,26,30)(H,31,32)(H,27,28,29).
What are the key properties of 4-[[2-(benzylcarbamoyl)-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
4-[[2-(benzylcarbamoyl)-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid has a molecular weight of 443.46 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(benzylcarbamoyl)-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 164623099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).