(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

C17H13Cl2NO2 — CID 6092087

IUPAC(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C/C#N)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2NO2/c1-21-17-10-12(3-2-8-20)5-7-16(17)22-11-13-4-6-14(18)15(19)9-13/h2-7,9-10H,11H2,1H3/b3-2+
InChIKeyOTHSGBXXZFSVNR-NSCUHMNNSA-N
MW334.20 g/mol
LogP5.12
Rot. Bonds5

About (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (PubChem CID 6092087) has the molecular formula C17H13Cl2NO2 and a molecular weight of 334.20 g/mol. Its IUPAC name is (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
PubChem CID6092087
Molecular FormulaC17H13Cl2NO2
Molecular Weight334.20 g/mol
Exact Mass333.03
IUPAC Name(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C/C#N)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2NO2/c1-21-17-10-12(3-2-8-20)5-7-16(17)22-11-13-4-6-14(18)15(19)9-13/h2-7,9-10H,11H2,1H3/b3-2+
InChIKeyOTHSGBXXZFSVNR-NSCUHMNNSA-N
XLogP5.12
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.20
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241
2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 3466103
3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 3320055
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]methanamine
CID 110340188
1-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-methylmethanamine
CID 4719426
3,4-dichloro-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110840463
3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4210585
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110340184
4-[[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]methyl]benzonitrile
CID 26054579
(E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 6079925
methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684816
2-(3,4-dichlorophenyl)-N-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]acetamide
CID 22643338

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (CID 6092087) is (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is COc1cc(/C=C/C#N)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The InChIKey is OTHSGBXXZFSVNR-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H13Cl2NO2/c1-21-17-10-12(3-2-8-20)5-7-16(17)22-11-13-4-6-14(18)15(19)9-13/h2-7,9-10H,11H2,1H3/b3-2+.
What are the key properties of (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile has a molecular weight of 334.20 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 6092087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).