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

C23H17FN2O4 — CID 3531228

IUPAC3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1F
InChIInChI=1S/C23H17FN2O4/c1-29-23-13-16(6-11-22(23)30-15-18-4-2-3-5-21(18)24)12-19(14-25)17-7-9-20(10-8-17)26(27)28/h2-13H,15H2,1H3
InChIKeyKULLEMBNJXKEMI-UHFFFAOYSA-N
MW404.40 g/mol
LogP5.39
Rot. Bonds7

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

3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 3531228) has the molecular formula C23H17FN2O4 and a molecular weight of 404.40 g/mol. Its IUPAC name is 3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID3531228
Molecular FormulaC23H17FN2O4
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC Name3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1F
InChIInChI=1S/C23H17FN2O4/c1-29-23-13-16(6-11-22(23)30-15-18-4-2-3-5-21(18)24)12-19(14-25)17-7-9-20(10-8-17)26(27)28/h2-13H,15H2,1H3
InChIKeyKULLEMBNJXKEMI-UHFFFAOYSA-N
XLogP5.39
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.40
LogP ≤ 55.39
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

(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126205939
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
(Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126052125
(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376318
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549187
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4806151
3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 4177062
(E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 966542
3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 3543132
(Z)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 6213568
(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126222254
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 3531228) is 3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1F.
What is the InChIKey of 3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is KULLEMBNJXKEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4/c1-29-23-13-16(6-11-22(23)30-15-18-4-2-3-5-21(18)24)12-19(14-25)17-7-9-20(10-8-17)26(27)28/h2-13H,15H2,1H3.
What are the key properties of 3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 404.40 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 3531228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).