ethyl 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoate

C22H23N3O5 — CID 135982354

IUPACethyl 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C22H23N3O5/c1-2-29-19(26)11-6-12-30-16-8-5-7-15(13-16)14-23-22(28)20-24-18-10-4-3-9-17(18)21(27)25-20/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyGQKMHHYTBOAOQI-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.58
Rot. Bonds9

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

ethyl 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoate (PubChem CID 135982354) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoate
PubChem CID135982354
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Nameethyl 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C22H23N3O5/c1-2-29-19(26)11-6-12-30-16-8-5-7-15(13-16)14-23-22(28)20-24-18-10-4-3-9-17(18)21(27)25-20/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyGQKMHHYTBOAOQI-UHFFFAOYSA-N
XLogP2.58
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoate (CID 135982354) is ethyl 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoate is CCOC(=O)CCCOc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1.
What is the InChIKey of ethyl 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoate?
The InChIKey is GQKMHHYTBOAOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-2-29-19(26)11-6-12-30-16-8-5-7-15(13-16)14-23-22(28)20-24-18-10-4-3-9-17(18)21(27)25-20/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,23,28)(H,24,25,27).
What are the key properties of ethyl 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoate?
ethyl 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoate has a molecular weight of 409.44 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[(4-oxo-3H-quinazoline-2-carbonyl)amino]methyl]phenoxy]butanoate is sourced from PubChem (CID 135982354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).