4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoic acid

C20H19N3O5 — CID 135982353

IUPAC4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C20H19N3O5/c24-17(25)9-4-10-28-14-6-3-5-13(11-14)12-21-20(27)18-22-16-8-2-1-7-15(16)19(26)23-18/h1-3,5-8,11H,4,9-10,12H2,(H,21,27)(H,24,25)(H,22,23,26)
InChIKeyFGBGICACEWJGMP-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.10
Rot. Bonds8

About 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoic acid

4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoic acid (PubChem CID 135982353) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoic acid
PubChem CID135982353
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C20H19N3O5/c24-17(25)9-4-10-28-14-6-3-5-13(11-14)12-21-20(27)18-22-16-8-2-1-7-15(16)19(26)23-18/h1-3,5-8,11H,4,9-10,12H2,(H,21,27)(H,24,25)(H,22,23,26)
InChIKeyFGBGICACEWJGMP-UHFFFAOYSA-N
XLogP2.10
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoic acid with MolForge

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Related Compounds

4-[2-({6-Fluoro-2-[(3-Methoxybenzyl)carbamoyl]-4-Oxo-3,4-Dihydroquinazolin-5-Yl}oxy)ethyl]benzoic Acid
CID 135438561
N-(3-Methoxybenzyl)-4-Oxo-3,4-Dihydroquinazoline-2-Carboxamide
CID 135566625
5-(2-cyclohexylethoxy)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135995997
N-[(3-methoxyphenyl)methyl]-4-oxo-5-(3-phenylpropoxy)-3H-quinazoline-2-carboxamide
CID 135996003
N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide
CID 135996004
N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-3H-quinazoline-2-carboxamide
CID 135996005
1-[3-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]propylsulfonyl]piperidine-2-carboxylic acid
CID 136054481
N-[[3-[3-[2-(hydroxycarbamoyl)piperidin-1-yl]sulfonylpropoxy]phenyl]methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 136054520
NAE Inhibitor, MLN4924
CID 17572014
N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenoxy-3H-quinazoline-2-carboxamide
CID 135996006
3-[4-(4-ethoxyphenoxy)butyl]-4(3H)-quinazolinone
CID 2582718
2-[(E)-2-(3-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135681131

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoic acid (CID 135982353) is 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1.
What is the InChIKey of 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoic acid?
The InChIKey is FGBGICACEWJGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c24-17(25)9-4-10-28-14-6-3-5-13(11-14)12-21-20(27)18-22-16-8-2-1-7-15(16)19(26)23-18/h1-3,5-8,11H,4,9-10,12H2,(H,21,27)(H,24,25)(H,22,23,26).
What are the key properties of 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoic acid?
4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoic acid has a molecular weight of 381.39 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 135982353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).