3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C17H12F2N2O4 — CID 4806151

IUPAC3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)ccc1OC(F)F
InChIInChI=1S/C17H12F2N2O4/c1-24-16-9-11(2-7-15(16)25-17(18)19)8-13(10-20)12-3-5-14(6-4-12)21(22)23/h2-9,17H,1H3
InChIKeyLGFHSODCSPPZFD-UHFFFAOYSA-N
MW346.29 g/mol
LogP4.27
Rot. Bonds6

About 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile

3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 4806151) has the molecular formula C17H12F2N2O4 and a molecular weight of 346.29 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID4806151
Molecular FormulaC17H12F2N2O4
Molecular Weight346.29 g/mol
Exact Mass346.08
IUPAC Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)ccc1OC(F)F
InChIInChI=1S/C17H12F2N2O4/c1-24-16-9-11(2-7-15(16)25-17(18)19)8-13(10-20)12-3-5-14(6-4-12)21(22)23/h2-9,17H,1H3
InChIKeyLGFHSODCSPPZFD-UHFFFAOYSA-N
XLogP4.27
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 3543132
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234
(Z)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 6213568
(Z)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 8855587
3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 3531228
(E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 966542
3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 4177062
(Z)-3-(6-methoxynaphthalen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 6213565
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126223192
(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126219577
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 4806151) is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is LGFHSODCSPPZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O4/c1-24-16-9-11(2-7-15(16)25-17(18)19)8-13(10-20)12-3-5-14(6-4-12)21(22)23/h2-9,17H,1H3.
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 346.29 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 4806151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).