3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate

C19H16F3NO6 — CID 58017631

IUPAC3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO6/c1-2-28-17(24)16(18(25)29-11-12-6-4-3-5-7-12)13-8-9-15(23(26)27)14(10-13)19(20,21)22/h3-10,16H,2,11H2,1H3
InChIKeyNNMMCAZXEMSQEB-UHFFFAOYSA-N
MW411.33 g/mol
LogP4.00
Rot. Bonds7

About 3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate

3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate (PubChem CID 58017631) has the molecular formula C19H16F3NO6 and a molecular weight of 411.33 g/mol. Its IUPAC name is 3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate
PubChem CID58017631
Molecular FormulaC19H16F3NO6
Molecular Weight411.33 g/mol
Exact Mass411.09
IUPAC Name3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO6/c1-2-28-17(24)16(18(25)29-11-12-6-4-3-5-7-12)13-8-9-15(23(26)27)14(10-13)19(20,21)22/h3-10,16H,2,11H2,1H3
InChIKeyNNMMCAZXEMSQEB-UHFFFAOYSA-N
XLogP4.00
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 124507305
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
diethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate
CID 121265745
methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 171238295
(2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 97349753
4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 63201107
1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine
CID 63196886
1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate
CID 11725097
(1R)-N-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
CID 165351611
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
(2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol
CID 11279236

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate?
The IUPAC name of 3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate (CID 58017631) is 3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate is CCOC(=O)C(C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate?
The InChIKey is NNMMCAZXEMSQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO6/c1-2-28-17(24)16(18(25)29-11-12-6-4-3-5-7-12)13-8-9-15(23(26)27)14(10-13)19(20,21)22/h3-10,16H,2,11H2,1H3.
What are the key properties of 3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate?
3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate has a molecular weight of 411.33 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate is sourced from PubChem (CID 58017631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).