methyl 5-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3-(2-fluorophenyl)-4H-1,2-oxazole-5-carboxylate

C20H19FN2O7 — CID 25170460

IUPACmethyl 5-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3-(2-fluorophenyl)-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])CC(c2ccccc2F)=NO1
InChIInChI=1S/C20H19FN2O7/c1-27-17-8-12(16(23(25)26)9-18(17)28-2)10-20(19(24)29-3)11-15(22-30-20)13-6-4-5-7-14(13)21/h4-9H,10-11H2,1-3H3
InChIKeyLSZQRVWOUQXZFK-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.03
Rot. Bonds7

About methyl 5-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3-(2-fluorophenyl)-4H-1,2-oxazole-5-carboxylate

methyl 5-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3-(2-fluorophenyl)-4H-1,2-oxazole-5-carboxylate (PubChem CID 25170460) has the molecular formula C20H19FN2O7 and a molecular weight of 418.38 g/mol. Its IUPAC name is methyl 5-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3-(2-fluorophenyl)-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3-(2-fluorophenyl)-4H-1,2-oxazole-5-carboxylate
PubChem CID25170460
Molecular FormulaC20H19FN2O7
Molecular Weight418.38 g/mol
Exact Mass418.12
IUPAC Namemethyl 5-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3-(2-fluorophenyl)-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])CC(c2ccccc2F)=NO1
InChIInChI=1S/C20H19FN2O7/c1-27-17-8-12(16(23(25)26)9-18(17)28-2)10-20(19(24)29-3)11-15(22-30-20)13-6-4-5-7-14(13)21/h4-9H,10-11H2,1-3H3
InChIKeyLSZQRVWOUQXZFK-UHFFFAOYSA-N
XLogP3.03
TPSA109.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
CID 25171927
methyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371731
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 17440543
methyl 5-(aminomethyl)-3-(2-methoxy-4,5-dimethylphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371806
methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371696
methyl 5-(aminomethyl)-3-(2-ethoxyphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371733
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631
3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 119274215
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2,2-diphenylacetamide
CID 46637806
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6975714
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
3-(2-fluorophenyl)-N-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 91945847

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3-(2-fluorophenyl)-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 5-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3-(2-fluorophenyl)-4H-1,2-oxazole-5-carboxylate (CID 25170460) is methyl 5-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3-(2-fluorophenyl)-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 5-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3-(2-fluorophenyl)-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 5-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3-(2-fluorophenyl)-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])CC(c2ccccc2F)=NO1.
What is the InChIKey of methyl 5-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3-(2-fluorophenyl)-4H-1,2-oxazole-5-carboxylate?
The InChIKey is LSZQRVWOUQXZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O7/c1-27-17-8-12(16(23(25)26)9-18(17)28-2)10-20(19(24)29-3)11-15(22-30-20)13-6-4-5-7-14(13)21/h4-9H,10-11H2,1-3H3.
What are the key properties of methyl 5-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3-(2-fluorophenyl)-4H-1,2-oxazole-5-carboxylate?
methyl 5-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3-(2-fluorophenyl)-4H-1,2-oxazole-5-carboxylate has a molecular weight of 418.38 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3-(2-fluorophenyl)-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 25170460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).