N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide

C19H17ClN2O3 — CID 5022035

IUPACN-[(4-chlorophenyl)methyl]-2-cyano-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide
SMILESCCOc1ccc(C=C(C#N)C(=O)NCc2ccc(Cl)cc2)c(O)c1
InChIInChI=1S/C19H17ClN2O3/c1-2-25-17-8-5-14(18(23)10-17)9-15(11-21)19(24)22-12-13-3-6-16(20)7-4-13/h3-10,23H,2,12H2,1H3,(H,22,24)
InChIKeyWSIXAYLLNWAHIQ-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.67
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide

N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide (PubChem CID 5022035) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-cyano-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide
PubChem CID5022035
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC NameN-[(4-chlorophenyl)methyl]-2-cyano-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide
SMILESCCOc1ccc(C=C(C#N)C(=O)NCc2ccc(Cl)cc2)c(O)c1
InChIInChI=1S/C19H17ClN2O3/c1-2-25-17-8-5-14(18(23)10-17)9-15(11-21)19(24)22-12-13-3-6-16(20)7-4-13/h3-10,23H,2,12H2,1H3,(H,22,24)
InChIKeyWSIXAYLLNWAHIQ-UHFFFAOYSA-N
XLogP3.67
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.67
H-Bond Donors ≤ 52
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

N-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enamide
CID 142535085
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 2364643
2-cyano-N-(2,6-dimethylphenyl)-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide
CID 3631827
(Z)-2-cyano-N-(2,6-dimethylphenyl)-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide
CID 2414220
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide
CID 2414218
(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646361
(Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 92980434
(Z)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6259214
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 2343392
(Z)-2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646676
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108839756

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide (CID 5022035) is N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide is CCOc1ccc(C=C(C#N)C(=O)NCc2ccc(Cl)cc2)c(O)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide?
The InChIKey is WSIXAYLLNWAHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-2-25-17-8-5-14(18(23)10-17)9-15(11-21)19(24)22-12-13-3-6-16(20)7-4-13/h3-10,23H,2,12H2,1H3,(H,22,24).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide?
N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide has a molecular weight of 356.81 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 5022035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).