(3,4-dichlorophenyl)methyl (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate

C18H13Cl2NO3 — CID 41218908

IUPAC(3,4-dichlorophenyl)methyl (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESN#CCOc1ccc(/C=C/C(=O)OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H13Cl2NO3/c19-16-7-3-14(11-17(16)20)12-24-18(22)8-4-13-1-5-15(6-2-13)23-10-9-21/h1-8,11H,10,12H2/b8-4+
InChIKeyRIKLBBSJFNVRPZ-XBXARRHUSA-N
MW362.21 g/mol
LogP4.65
Rot. Bonds6

About (3,4-dichlorophenyl)methyl (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate

(3,4-dichlorophenyl)methyl (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (PubChem CID 41218908) has the molecular formula C18H13Cl2NO3 and a molecular weight of 362.21 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
PubChem CID41218908
Molecular FormulaC18H13Cl2NO3
Molecular Weight362.21 g/mol
Exact Mass361.03
IUPAC Name(3,4-dichlorophenyl)methyl (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESN#CCOc1ccc(/C=C/C(=O)OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H13Cl2NO3/c19-16-7-3-14(11-17(16)20)12-24-18(22)8-4-13-1-5-15(6-2-13)23-10-9-21/h1-8,11H,10,12H2/b8-4+
InChIKeyRIKLBBSJFNVRPZ-XBXARRHUSA-N
XLogP4.65
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 24558024
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131847801
2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 9027900
(4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 78779187
(4-chlorophenyl)methyl 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4050081
(2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41219123
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 30784737
(4-fluorophenyl)methyl 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3526396
[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41217995
(4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate
CID 3898761
[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42983001
(E)-N-(4-chlorophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26581088

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The IUPAC name of (3,4-dichlorophenyl)methyl (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (CID 41218908) is (3,4-dichlorophenyl)methyl (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The canonical SMILES for (3,4-dichlorophenyl)methyl (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is N#CCOc1ccc(/C=C/C(=O)OCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (3,4-dichlorophenyl)methyl (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The InChIKey is RIKLBBSJFNVRPZ-XBXARRHUSA-N. The full InChI is InChI=1S/C18H13Cl2NO3/c19-16-7-3-14(11-17(16)20)12-24-18(22)8-4-13-1-5-15(6-2-13)23-10-9-21/h1-8,11H,10,12H2/b8-4+.
What are the key properties of (3,4-dichlorophenyl)methyl (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
(3,4-dichlorophenyl)methyl (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate has a molecular weight of 362.21 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 41218908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).