ethyl 4-[3-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanoate

C20H20N2O5 — CID 168550872

IUPACethyl 4-[3-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)c(O)c1
InChIInChI=1S/C20H20N2O5/c1-2-26-18(24)8-5-11-27-13-9-10-15(17(23)12-13)19-21-16-7-4-3-6-14(16)20(25)22-19/h3-4,6-7,9-10,12,23H,2,5,8,11H2,1H3,(H,21,22,25)
InChIKeyNFBRCUFJXDCHKU-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.02
Rot. Bonds7

About ethyl 4-[3-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanoate

ethyl 4-[3-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanoate (PubChem CID 168550872) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl 4-[3-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanoate
PubChem CID168550872
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Nameethyl 4-[3-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)c(O)c1
InChIInChI=1S/C20H20N2O5/c1-2-26-18(24)8-5-11-27-13-9-10-15(17(23)12-13)19-21-16-7-4-3-6-14(16)20(25)22-19/h3-4,6-7,9-10,12,23H,2,5,8,11H2,1H3,(H,21,22,25)
InChIKeyNFBRCUFJXDCHKU-UHFFFAOYSA-N
XLogP3.02
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.02
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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Related Compounds

ethyl 3-[2-methoxy-6-(4-oxo-3H-quinazolin-2-yl)phenoxy]propanoate
CID 168552428
ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate
CID 19603738
ethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate
CID 168554935
bis[2-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl] dodecanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] decanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] hexanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] octanedioate
CID 158563004
ethyl 5-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate
CID 122550142
4-hydroxy-3-(4-oxo-3H-quinazolin-2-yl)benzohydrazide
CID 135794634
ethyl 4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoate
CID 19849123
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-phenoxybutanoate
CID 135816774
ethyl 4-(3-hydroxy-4-methanehydrazonoylphenoxy)butanoate
CID 168529079
2-[4-(3-methoxypropoxy)phenyl]-3H-quinazolin-4-one
CID 168551806
2-(2-hydroxy-5-methoxy-4-methylphenyl)-3H-quinazolin-4-one
CID 168551471
4-(4-chloro-3-methylphenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
CID 135877048

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanoate?
The IUPAC name of ethyl 4-[3-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanoate (CID 168550872) is ethyl 4-[3-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[3-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[3-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanoate is CCOC(=O)CCCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)c(O)c1.
What is the InChIKey of ethyl 4-[3-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanoate?
The InChIKey is NFBRCUFJXDCHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-2-26-18(24)8-5-11-27-13-9-10-15(17(23)12-13)19-21-16-7-4-3-6-14(16)20(25)22-19/h3-4,6-7,9-10,12,23H,2,5,8,11H2,1H3,(H,21,22,25).
What are the key properties of ethyl 4-[3-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanoate?
ethyl 4-[3-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanoate has a molecular weight of 368.39 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanoate is sourced from PubChem (CID 168550872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).