(E)-2-cyano-3-[3-(3,4-dichlorophenoxy)phenyl]prop-2-enamide

C16H10Cl2N2O2 — CID 155552183

IUPAC(E)-2-cyano-3-[3-(3,4-dichlorophenoxy)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C(N)=O
InChIInChI=1S/C16H10Cl2N2O2/c17-14-5-4-13(8-15(14)18)22-12-3-1-2-10(7-12)6-11(9-19)16(20)21/h1-8H,(H2,20,21)/b11-6+
InChIKeyLHYNSZFKRRUJKF-IZZDOVSWSA-N
MW333.17 g/mol
LogP4.18
Rot. Bonds4

About (E)-2-cyano-3-[3-(3,4-dichlorophenoxy)phenyl]prop-2-enamide

(E)-2-cyano-3-[3-(3,4-dichlorophenoxy)phenyl]prop-2-enamide (PubChem CID 155552183) has the molecular formula C16H10Cl2N2O2 and a molecular weight of 333.17 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(3,4-dichlorophenoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-(3,4-dichlorophenoxy)phenyl]prop-2-enamide
PubChem CID155552183
Molecular FormulaC16H10Cl2N2O2
Molecular Weight333.17 g/mol
Exact Mass332.01
IUPAC Name(E)-2-cyano-3-[3-(3,4-dichlorophenoxy)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C(N)=O
InChIInChI=1S/C16H10Cl2N2O2/c17-14-5-4-13(8-15(14)18)22-12-3-1-2-10(7-12)6-11(9-19)16(20)21/h1-8H,(H2,20,21)/b11-6+
InChIKeyLHYNSZFKRRUJKF-IZZDOVSWSA-N
XLogP4.18
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 3559677
(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524
(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 110191204
[[3-(3,4-dichlorophenoxy)phenyl]methylideneamino]urea
CID 168533783
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
2-cyano-3-(3-methylphenyl)prop-2-enamide
CID 3601300
(Z)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 44665646
2-amino-1-[[3-(3,4-dichlorophenoxy)phenyl]methylidene]guanidine
CID 57145702
(Z)-2-cyano-3-[3-[(2-cyanophenyl)methoxy]phenyl]prop-2-enamide
CID 56803777
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate
CID 39115430
(E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 9335436
(E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7689722

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-(3,4-dichlorophenoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-(3,4-dichlorophenoxy)phenyl]prop-2-enamide (CID 155552183) is (E)-2-cyano-3-[3-(3,4-dichlorophenoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-(3,4-dichlorophenoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-(3,4-dichlorophenoxy)phenyl]prop-2-enamide is N#C/C(=C\c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-[3-(3,4-dichlorophenoxy)phenyl]prop-2-enamide?
The InChIKey is LHYNSZFKRRUJKF-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H10Cl2N2O2/c17-14-5-4-13(8-15(14)18)22-12-3-1-2-10(7-12)6-11(9-19)16(20)21/h1-8H,(H2,20,21)/b11-6+.
What are the key properties of (E)-2-cyano-3-[3-(3,4-dichlorophenoxy)phenyl]prop-2-enamide?
(E)-2-cyano-3-[3-(3,4-dichlorophenoxy)phenyl]prop-2-enamide has a molecular weight of 333.17 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-(3,4-dichlorophenoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 155552183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).