(E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile

C20H17Cl2NO3 — CID 52644357

IUPAC(E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1cc(/C=C(\C#N)C(=O)c2c(Cl)cccc2Cl)ccc1OC
InChIInChI=1S/C20H17Cl2NO3/c1-3-9-26-18-11-13(7-8-17(18)25-2)10-14(12-23)20(24)19-15(21)5-4-6-16(19)22/h4-8,10-11H,3,9H2,1-2H3/b14-10+
InChIKeyWGUODCXJLYMPEB-GXDHUFHOSA-N
MW390.27 g/mol
LogP5.58
Rot. Bonds7

About (E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile

(E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile (PubChem CID 52644357) has the molecular formula C20H17Cl2NO3 and a molecular weight of 390.27 g/mol. Its IUPAC name is (E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile
PubChem CID52644357
Molecular FormulaC20H17Cl2NO3
Molecular Weight390.27 g/mol
Exact Mass389.06
IUPAC Name(E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1cc(/C=C(\C#N)C(=O)c2c(Cl)cccc2Cl)ccc1OC
InChIInChI=1S/C20H17Cl2NO3/c1-3-9-26-18-11-13(7-8-17(18)25-2)10-14(12-23)20(24)19-15(21)5-4-6-16(19)22/h4-8,10-11H,3,9H2,1-2H3/b14-10+
InChIKeyWGUODCXJLYMPEB-GXDHUFHOSA-N
XLogP5.58
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.27
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 51167124
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile
CID 9334776
(Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 47046373
(2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile
CID 52521558
2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4504067
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 7768843
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
(E)-3-(3-butoxy-4-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 30883856
ethyl 4-[(E)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 6213031

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile (CID 52644357) is (E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile is CCCOc1cc(/C=C(\C#N)C(=O)c2c(Cl)cccc2Cl)ccc1OC.
What is the InChIKey of (E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile?
The InChIKey is WGUODCXJLYMPEB-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H17Cl2NO3/c1-3-9-26-18-11-13(7-8-17(18)25-2)10-14(12-23)20(24)19-15(21)5-4-6-16(19)22/h4-8,10-11H,3,9H2,1-2H3/b14-10+.
What are the key properties of (E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile?
(E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile has a molecular weight of 390.27 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 52644357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).