(Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C22H13Cl2FN2O3 — CID 126052125

IUPAC(Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H13Cl2FN2O3/c23-19-10-14(9-17(12-26)15-5-7-18(8-6-15)27(28)29)11-20(24)22(19)30-13-16-3-1-2-4-21(16)25/h1-11H,13H2/b17-9+
InChIKeyHGBUKSLNMYOCTR-RQZCQDPDSA-N
MW443.26 g/mol
LogP6.68
Rot. Bonds6

About (Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

(Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126052125) has the molecular formula C22H13Cl2FN2O3 and a molecular weight of 443.26 g/mol. Its IUPAC name is (Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID126052125
Molecular FormulaC22H13Cl2FN2O3
Molecular Weight443.26 g/mol
Exact Mass442.03
IUPAC Name(Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H13Cl2FN2O3/c23-19-10-14(9-17(12-26)15-5-7-18(8-6-15)27(28)29)11-20(24)22(19)30-13-16-3-1-2-4-21(16)25/h1-11H,13H2/b17-9+
InChIKeyHGBUKSLNMYOCTR-RQZCQDPDSA-N
XLogP6.68
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.26
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(Z)-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126049120
(Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051790
2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile
CID 2951686
(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126205939
4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 2984062
3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 3531228
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126205694
(E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376761
(E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207224
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126061462
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207195
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549187

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 126052125) is (Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C\c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is HGBUKSLNMYOCTR-RQZCQDPDSA-N. The full InChI is InChI=1S/C22H13Cl2FN2O3/c23-19-10-14(9-17(12-26)15-5-7-18(8-6-15)27(28)29)11-20(24)22(19)30-13-16-3-1-2-4-21(16)25/h1-11H,13H2/b17-9+.
What are the key properties of (Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
(Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 443.26 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126052125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).