[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate

C20H17F2N3O7 — CID 55460305

IUPAC[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
SMILESCOc1cc(COC(=O)Cn2cnc3c(C)cccc3c2=O)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C20H17F2N3O7/c1-11-4-3-5-13-18(11)23-10-24(19(13)27)8-17(26)31-9-12-6-15(30-2)16(32-20(21)22)7-14(12)25(28)29/h3-7,10,20H,8-9H2,1-2H3
InChIKeyWQBMUBDYLNAOPW-UHFFFAOYSA-N
MW449.37 g/mol
LogP2.97
Rot. Bonds8

About [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate (PubChem CID 55460305) has the molecular formula C20H17F2N3O7 and a molecular weight of 449.37 g/mol. Its IUPAC name is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
PubChem CID55460305
Molecular FormulaC20H17F2N3O7
Molecular Weight449.37 g/mol
Exact Mass449.10
IUPAC Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
SMILESCOc1cc(COC(=O)Cn2cnc3c(C)cccc3c2=O)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C20H17F2N3O7/c1-11-4-3-5-13-18(11)23-10-24(19(13)27)8-17(26)31-9-12-6-15(30-2)16(32-20(21)22)7-14(12)25(28)29/h3-7,10,20H,8-9H2,1-2H3
InChIKeyWQBMUBDYLNAOPW-UHFFFAOYSA-N
XLogP2.97
TPSA122.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 27938253
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate
CID 24557238
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 27938467
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 27938787
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55459245
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55936593
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 25463185
2-(3-methylphenoxy)ethyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 46649032
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55459297
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 27939954
(5-phenyl-1,2-oxazol-3-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 46648710
N-(4-chloro-3-nitrophenyl)-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 51265865

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate?
The IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate (CID 55460305) is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate is COc1cc(COC(=O)Cn2cnc3c(C)cccc3c2=O)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate?
The InChIKey is WQBMUBDYLNAOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O7/c1-11-4-3-5-13-18(11)23-10-24(19(13)27)8-17(26)31-9-12-6-15(30-2)16(32-20(21)22)7-14(12)25(28)29/h3-7,10,20H,8-9H2,1-2H3.
What are the key properties of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate?
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate has a molecular weight of 449.37 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 55460305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).