[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate

C20H20N2O5 — CID 135745967

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)ccc1OC
InChIInChI=1S/C20H20N2O5/c1-4-26-17-11-13(9-10-16(17)25-3)20(24)27-12(2)18-21-15-8-6-5-7-14(15)19(23)22-18/h5-12H,4H2,1-3H3,(H,21,22,23)/t12-/m0/s1
InChIKeyZOUUQQFUMPETCB-LBPRGKRZSA-N
MW368.39 g/mol
LogP3.25
Rot. Bonds6

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate (PubChem CID 135745967) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
PubChem CID135745967
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)ccc1OC
InChIInChI=1S/C20H20N2O5/c1-4-26-17-11-13(9-10-16(17)25-3)20(24)27-12(2)18-21-15-8-6-5-7-14(15)19(23)22-18/h5-12H,4H2,1-3H3,(H,21,22,23)/t12-/m0/s1
InChIKeyZOUUQQFUMPETCB-LBPRGKRZSA-N
XLogP3.25
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 135601562
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 135745596
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-methoxybenzoate
CID 135582870
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 135582908
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 135849360
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 135849359
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(2-methylpropyl)benzoate
CID 135739614
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate
CID 135739563
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 135780900
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(dimethylamino)benzoate
CID 136833624
(4-oxo-3H-quinazolin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 135734742

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate (CID 135745967) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)ccc1OC.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate?
The InChIKey is ZOUUQQFUMPETCB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-4-26-17-11-13(9-10-16(17)25-3)20(24)27-12(2)18-21-15-8-6-5-7-14(15)19(23)22-18/h5-12H,4H2,1-3H3,(H,21,22,23)/t12-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate has a molecular weight of 368.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 135745967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).