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

C17H12F3NO4 — CID 35564482

IUPAC(3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12F3NO4/c18-17(19,20)14-5-1-3-12(9-14)7-8-16(22)25-11-13-4-2-6-15(10-13)21(23)24/h1-10H,11H2/b8-7+
InChIKeyFXGKYDDDLXNCJP-BQYQJAHWSA-N
MW351.28 g/mol
LogP4.37
Rot. Bonds5

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

(3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 35564482) has the molecular formula C17H12F3NO4 and a molecular weight of 351.28 g/mol. Its IUPAC name is (3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID35564482
Molecular FormulaC17H12F3NO4
Molecular Weight351.28 g/mol
Exact Mass351.07
IUPAC Name(3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12F3NO4/c18-17(19,20)14-5-1-3-12(9-14)7-8-16(22)25-11-13-4-2-6-15(10-13)21(23)24/h1-10H,11H2/b8-7+
InChIKeyFXGKYDDDLXNCJP-BQYQJAHWSA-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

[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 4056547
(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2240580
(2,6-dichlorophenyl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3560338
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2367259
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5077651
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
(3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3886204
ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 46497662
(3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 4600569
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of (3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 35564482) is (3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for (3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for (3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(/C=C/c1cccc(C(F)(F)F)c1)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is FXGKYDDDLXNCJP-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H12F3NO4/c18-17(19,20)14-5-1-3-12(9-14)7-8-16(22)25-11-13-4-2-6-15(10-13)21(23)24/h1-10H,11H2/b8-7+.
What are the key properties of (3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
(3-nitrophenyl)methyl (E)-3-[3-(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 (3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 35564482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).