(E)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(4-methylphenyl)prop-2-enamide

C17H12Cl2N2O2 — CID 126063081

IUPAC(E)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C17H12Cl2N2O2/c1-10-2-4-14(5-3-10)21-17(23)12(9-20)6-11-7-13(18)8-15(19)16(11)22/h2-8,22H,1H3,(H,21,23)/b12-6+
InChIKeyNHRHTCOGNVRYEJ-WUXMJOGZSA-N
MW347.20 g/mol
LogP4.55
Rot. Bonds3

About (E)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(4-methylphenyl)prop-2-enamide

(E)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(4-methylphenyl)prop-2-enamide (PubChem CID 126063081) has the molecular formula C17H12Cl2N2O2 and a molecular weight of 347.20 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(4-methylphenyl)prop-2-enamide
PubChem CID126063081
Molecular FormulaC17H12Cl2N2O2
Molecular Weight347.20 g/mol
Exact Mass346.03
IUPAC Name(E)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C17H12Cl2N2O2/c1-10-2-4-14(5-3-10)21-17(23)12(9-20)6-11-7-13(18)8-15(19)16(11)22/h2-8,22H,1H3,(H,21,23)/b12-6+
InChIKeyNHRHTCOGNVRYEJ-WUXMJOGZSA-N
XLogP4.55
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 54.55
H-Bond Donors ≤ 52
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

(E)-N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)prop-2-enamide
CID 1494373
(Z)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 2275944
2-cyano-3-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 3584211
N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 1354799
2-cyano-3-(2,4-dichlorophenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 4532791
(E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18863293
N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide
CID 2865855
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817414
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817193
2-cyano-3-[3,5-dichloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-N-phenylprop-2-enamide
CID 3459862
(E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126049105
3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3767752

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(4-methylphenyl)prop-2-enamide (CID 126063081) is (E)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)cc(Cl)c2O)cc1.
What is the InChIKey of (E)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is NHRHTCOGNVRYEJ-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H12Cl2N2O2/c1-10-2-4-14(5-3-10)21-17(23)12(9-20)6-11-7-13(18)8-15(19)16(11)22/h2-8,22H,1H3,(H,21,23)/b12-6+.
What are the key properties of (E)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(4-methylphenyl)prop-2-enamide?
(E)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 347.20 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126063081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).