(Z)-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-2-phenylprop-2-enenitrile

C21H11Cl2N3O5 — CID 126091848

IUPAC(Z)-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1cc(Cl)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C21H11Cl2N3O5/c22-16-9-14(8-15(12-24)13-4-2-1-3-5-13)21(18(23)10-16)31-20-7-6-17(25(27)28)11-19(20)26(29)30/h1-11H/b15-8+
InChIKeyZBYDSVMEVFISQJ-OVCLIPMQSA-N
MW456.24 g/mol
LogP6.67
Rot. Bonds6

About (Z)-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-2-phenylprop-2-enenitrile

(Z)-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-2-phenylprop-2-enenitrile (PubChem CID 126091848) has the molecular formula C21H11Cl2N3O5 and a molecular weight of 456.24 g/mol. Its IUPAC name is (Z)-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-2-phenylprop-2-enenitrile
PubChem CID126091848
Molecular FormulaC21H11Cl2N3O5
Molecular Weight456.24 g/mol
Exact Mass455.01
IUPAC Name(Z)-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1cc(Cl)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C21H11Cl2N3O5/c22-16-9-14(8-15(12-24)13-4-2-1-3-5-13)21(18(23)10-16)31-20-7-6-17(25(27)28)11-19(20)26(29)30/h1-11H/b15-8+
InChIKeyZBYDSVMEVFISQJ-OVCLIPMQSA-N
XLogP6.67
TPSA119.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.24
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126097214
(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide
CID 126088756
(Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126099083
(E)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126093722
(E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 22302559
2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile
CID 4010781
(Z)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile
CID 126097917
(E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile
CID 126371226
2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 126047103
(Z)-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile
CID 126098413
1,3,5-trichloro-2-(2-nitrophenoxy)benzene
CID 2306205
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126092221

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-2-phenylprop-2-enenitrile (CID 126091848) is (Z)-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-2-phenylprop-2-enenitrile is N#C/C(=C\c1cc(Cl)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (Z)-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-2-phenylprop-2-enenitrile?
The InChIKey is ZBYDSVMEVFISQJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H11Cl2N3O5/c22-16-9-14(8-15(12-24)13-4-2-1-3-5-13)21(18(23)10-16)31-20-7-6-17(25(27)28)11-19(20)26(29)30/h1-11H/b15-8+.
What are the key properties of (Z)-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-2-phenylprop-2-enenitrile?
(Z)-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-2-phenylprop-2-enenitrile has a molecular weight of 456.24 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 126091848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).