(2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C17H12F3NO4 — CID 7690137

IUPAC(2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H12F3NO4/c18-17(19,20)14-8-5-12(6-9-14)7-10-16(22)25-11-13-3-1-2-4-15(13)21(23)24/h1-10H,11H2/b10-7+
InChIKeyUVHJQJAZGYLVKH-JXMROGBWSA-N
MW351.28 g/mol
LogP4.37
Rot. Bonds5

About (2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

(2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 7690137) has the molecular formula C17H12F3NO4 and a molecular weight of 351.28 g/mol. Its IUPAC name is (2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID7690137
Molecular FormulaC17H12F3NO4
Molecular Weight351.28 g/mol
Exact Mass351.07
IUPAC Name(2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H12F3NO4/c18-17(19,20)14-8-5-12(6-9-14)7-10-16(22)25-11-13-3-1-2-4-15(13)21(23)24/h1-10H,11H2/b10-7+
InChIKeyUVHJQJAZGYLVKH-JXMROGBWSA-N
XLogP4.37
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882458
(2-nitrophenyl)methyl carbamate
CID 21490181
[2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 16616742
1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 9457610
2-(2-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 956534
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate
CID 2091999
(3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 35564482
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2367259
(2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605194
[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
CID 68825906

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of (2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 7690137) is (2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for (2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for (2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is O=C(/C=C/c1ccc(C(F)(F)F)cc1)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is UVHJQJAZGYLVKH-JXMROGBWSA-N. The full InChI is InChI=1S/C17H12F3NO4/c18-17(19,20)14-8-5-12(6-9-14)7-10-16(22)25-11-13-3-1-2-4-15(13)21(23)24/h1-10H,11H2/b10-7+.
What are the key properties of (2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
(2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 351.28 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 7690137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).