(E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile

C22H14FN3O6 — CID 126398221

IUPAC(E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2cccc(F)c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H14FN3O6/c1-31-22-10-14(9-16(13-24)15-3-2-4-17(23)11-15)5-7-21(22)32-20-8-6-18(25(27)28)12-19(20)26(29)30/h2-12H,1H3/b16-9-
InChIKeyRYVUGACULTUVDQ-SXGWCWSVSA-N
MW435.37 g/mol
LogP5.51
Rot. Bonds7

About (E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile

(E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 126398221) has the molecular formula C22H14FN3O6 and a molecular weight of 435.37 g/mol. Its IUPAC name is (E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID126398221
Molecular FormulaC22H14FN3O6
Molecular Weight435.37 g/mol
Exact Mass435.09
IUPAC Name(E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2cccc(F)c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H14FN3O6/c1-31-22-10-14(9-16(13-24)15-3-2-4-17(23)11-15)5-7-21(22)32-20-8-6-18(25(27)28)12-19(20)26(29)30/h2-12H,1H3/b16-9-
InChIKeyRYVUGACULTUVDQ-SXGWCWSVSA-N
XLogP5.51
TPSA128.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.37
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 2226559
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 2226560
(Z)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 1252441
3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4273200
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
(E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394825
3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3588953
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4806151
(Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile
CID 11561380
3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 54533249
3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 3543132

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile (CID 126398221) is (E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2cccc(F)c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is RYVUGACULTUVDQ-SXGWCWSVSA-N. The full InChI is InChI=1S/C22H14FN3O6/c1-31-22-10-14(9-16(13-24)15-3-2-4-17(23)11-15)5-7-21(22)32-20-8-6-18(25(27)28)12-19(20)26(29)30/h2-12H,1H3/b16-9-.
What are the key properties of (E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 435.37 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126398221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).