[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate

C20H18F2N2O5 — CID 135601562

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)ccc1OC(F)F
InChIInChI=1S/C20H18F2N2O5/c1-3-27-16-10-12(8-9-15(16)29-20(21)22)19(26)28-11(2)17-23-14-7-5-4-6-13(14)18(25)24-17/h4-11,20H,3H2,1-2H3,(H,23,24,25)/t11-/m0/s1
InChIKeyHNJWVHLEOMLHSR-NSHDSACASA-N
MW404.37 g/mol
LogP3.84
Rot. Bonds7

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

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate (PubChem CID 135601562) has the molecular formula C20H18F2N2O5 and a molecular weight of 404.37 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
PubChem CID135601562
Molecular FormulaC20H18F2N2O5
Molecular Weight404.37 g/mol
Exact Mass404.12
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)ccc1OC(F)F
InChIInChI=1S/C20H18F2N2O5/c1-3-27-16-10-12(8-9-15(16)29-20(21)22)19(26)28-11(2)17-23-14-7-5-4-6-13(14)18(25)24-17/h4-11,20H,3H2,1-2H3,(H,23,24,25)/t11-/m0/s1
InChIKeyHNJWVHLEOMLHSR-NSHDSACASA-N
XLogP3.84
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate with MolForge

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Related Compounds

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
CID 135745967
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 135745596
[(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] 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] 4-(dimethylamino)benzoate
CID 136833624
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 135720313
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(diethylsulfamoyl)benzoate
CID 135991717
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 135849321

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate (CID 135601562) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate is CCOc1cc(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)ccc1OC(F)F.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The InChIKey is HNJWVHLEOMLHSR-NSHDSACASA-N. The full InChI is InChI=1S/C20H18F2N2O5/c1-3-27-16-10-12(8-9-15(16)29-20(21)22)19(26)28-11(2)17-23-14-7-5-4-6-13(14)18(25)24-17/h4-11,20H,3H2,1-2H3,(H,23,24,25)/t11-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate has a molecular weight of 404.37 g/mol, XLogP of 3.84, 7 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] 4-(difluoromethoxy)-3-ethoxybenzoate is sourced from PubChem (CID 135601562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).