3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile

C17H12Cl2N2O3 — CID 2964052

IUPAC3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCCOc1c(Cl)cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C17H12Cl2N2O3/c1-2-24-17-15(18)7-11(8-16(17)19)6-13(10-20)12-4-3-5-14(9-12)21(22)23/h3-9H,2H2,1H3
InChIKeyZMGQYOHUUPZMAH-UHFFFAOYSA-N
MW363.20 g/mol
LogP5.36
Rot. Bonds5

About 3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile

3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 2964052) has the molecular formula C17H12Cl2N2O3 and a molecular weight of 363.20 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID2964052
Molecular FormulaC17H12Cl2N2O3
Molecular Weight363.20 g/mol
Exact Mass362.02
IUPAC Name3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCCOc1c(Cl)cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C17H12Cl2N2O3/c1-2-24-17-15(18)7-11(8-16(17)19)6-13(10-20)12-4-3-5-14(9-12)21(22)23/h3-9H,2H2,1H3
InChIKeyZMGQYOHUUPZMAH-UHFFFAOYSA-N
XLogP5.36
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.20
LogP ≤ 55.36
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

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124545500
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124550536
3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3939291
3-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3985079
(E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376761
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124550314
(E)-3-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376694
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3376123
(E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549123
3-(3,5-dibromo-4-prop-2-enoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4000516
3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964060
(E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207224

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile (CID 2964052) is 3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile is CCOc1c(Cl)cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of 3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is ZMGQYOHUUPZMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O3/c1-2-24-17-15(18)7-11(8-16(17)19)6-13(10-20)12-4-3-5-14(9-12)21(22)23/h3-9H,2H2,1H3.
What are the key properties of 3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 363.20 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 2964052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).