2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile

C25H18ClN3O4 — CID 2951686

IUPAC2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C25H18ClN3O4/c1-2-32-24-13-17(11-21(15-28)18-7-9-22(10-8-18)29(30)31)12-23(26)25(24)33-16-20-6-4-3-5-19(20)14-27/h3-13H,2,16H2,1H3
InChIKeyAEGLVCOPKXJULT-UHFFFAOYSA-N
MW459.89 g/mol
LogP6.16
Rot. Bonds8

About 2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile

2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile (PubChem CID 2951686) has the molecular formula C25H18ClN3O4 and a molecular weight of 459.89 g/mol. Its IUPAC name is 2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile
PubChem CID2951686
Molecular FormulaC25H18ClN3O4
Molecular Weight459.89 g/mol
Exact Mass459.10
IUPAC Name2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C25H18ClN3O4/c1-2-32-24-13-17(11-21(15-28)18-7-9-22(10-8-18)29(30)31)12-23(26)25(24)33-16-20-6-4-3-5-19(20)14-27/h3-13H,2,16H2,1H3
InChIKeyAEGLVCOPKXJULT-UHFFFAOYSA-N
XLogP6.16
TPSA109.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.89
LogP ≤ 56.16
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

(E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207224
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207195
(E)-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126221466
(Z)-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126049120
(Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126052125
2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 2952592
2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 126389645
(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide
CID 1285803
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3376123
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126220225
(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375172
(Z)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2203509

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile (CID 2951686) is 2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile is CCOc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile?
The InChIKey is AEGLVCOPKXJULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O4/c1-2-32-24-13-17(11-21(15-28)18-7-9-22(10-8-18)29(30)31)12-23(26)25(24)33-16-20-6-4-3-5-19(20)14-27/h3-13H,2,16H2,1H3.
What are the key properties of 2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile?
2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile has a molecular weight of 459.89 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 2951686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).