(3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C17H11Cl2NO2 — CID 24558024

IUPAC(3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESN#Cc1cccc(COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H11Cl2NO2/c18-15-6-4-12(9-16(15)19)5-7-17(21)22-11-14-3-1-2-13(8-14)10-20/h1-9H,11H2/b7-5+
InChIKeyKGRGQPSDJDOYAE-FNORWQNLSA-N
MW332.19 g/mol
LogP4.62
Rot. Bonds4

About (3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate

(3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 24558024) has the molecular formula C17H11Cl2NO2 and a molecular weight of 332.19 g/mol. Its IUPAC name is (3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID24558024
Molecular FormulaC17H11Cl2NO2
Molecular Weight332.19 g/mol
Exact Mass331.02
IUPAC Name(3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESN#Cc1cccc(COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H11Cl2NO2/c18-15-6-4-12(9-16(15)19)5-7-17(21)22-11-14-3-1-2-13(8-14)10-20/h1-9H,11H2/b7-5+
InChIKeyKGRGQPSDJDOYAE-FNORWQNLSA-N
XLogP4.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dichlorophenyl)methyl (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41218908
(3-cyanophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 8815990
(3-cyanophenyl)methyl (E)-3-(furan-2-yl)prop-2-enoate
CID 7852177
(1-cyanoindolizin-2-yl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 16617037
(3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 9095561
propyl 3-(3-cyanophenyl)prop-2-enoate
CID 112727938
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
(4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6055047
but-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate
CID 60562596
(3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668773
(4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate
CID 3898761
phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528340

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of (3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 24558024) is (3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for (3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for (3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate is N#Cc1cccc(COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of (3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is KGRGQPSDJDOYAE-FNORWQNLSA-N. The full InChI is InChI=1S/C17H11Cl2NO2/c18-15-6-4-12(9-16(15)19)5-7-17(21)22-11-14-3-1-2-13(8-14)10-20/h1-9H,11H2/b7-5+.
What are the key properties of (3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
(3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 332.19 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 24558024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).