2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile

C26H21ClN2O4 — CID 3933516

IUPAC2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile
SMILESC=CCc1cc(C=C(C#N)c2ccccc2Cl)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H21ClN2O4/c1-3-6-20-13-19(14-21(16-28)23-7-4-5-8-24(23)27)15-25(32-2)26(20)33-17-18-9-11-22(12-10-18)29(30)31/h3-5,7-15H,1,6,17H2,2H3
InChIKeyOIAIZGQGRUJMSG-UHFFFAOYSA-N
MW460.92 g/mol
LogP6.63
Rot. Bonds9

About 2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile

2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile (PubChem CID 3933516) has the molecular formula C26H21ClN2O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile
PubChem CID3933516
Molecular FormulaC26H21ClN2O4
Molecular Weight460.92 g/mol
Exact Mass460.12
IUPAC Name2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile
SMILESC=CCc1cc(C=C(C#N)c2ccccc2Cl)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H21ClN2O4/c1-3-6-20-13-19(14-21(16-28)23-7-4-5-8-24(23)27)15-25(32-2)26(20)33-17-18-9-11-22(12-10-18)29(30)31/h3-5,7-15H,1,6,17H2,2H3
InChIKeyOIAIZGQGRUJMSG-UHFFFAOYSA-N
XLogP6.63
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.92
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126078206
2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3567613
(E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126073560
4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126069956
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3376123
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
CID 18529908
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126375979
3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 23734121
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 94849152
(5E)-1-(2-chlorophenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126077789
(Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile
CID 126331257
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124550314

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile (CID 3933516) is 2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile is C=CCc1cc(C=C(C#N)c2ccccc2Cl)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile?
The InChIKey is OIAIZGQGRUJMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O4/c1-3-6-20-13-19(14-21(16-28)23-7-4-5-8-24(23)27)15-25(32-2)26(20)33-17-18-9-11-22(12-10-18)29(30)31/h3-5,7-15H,1,6,17H2,2H3.
What are the key properties of 2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile?
2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile has a molecular weight of 460.92 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile is sourced from PubChem (CID 3933516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).