(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide

C19H17ClN2O4 — CID 2420204

IUPAC(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2cc(C)c(Cl)cc2OC)cc1O
InChIInChI=1S/C19H17ClN2O4/c1-11-6-15(18(26-3)9-14(11)20)22-19(24)13(10-21)7-12-4-5-17(25-2)16(23)8-12/h4-9,23H,1-3H3,(H,22,24)/b13-7+
InChIKeyZBLKWSYHWFEEOK-NTUHNPAUSA-N
MW372.81 g/mol
LogP3.92
Rot. Bonds5

About (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide

(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide (PubChem CID 2420204) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
PubChem CID2420204
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2cc(C)c(Cl)cc2OC)cc1O
InChIInChI=1S/C19H17ClN2O4/c1-11-6-15(18(26-3)9-14(11)20)22-19(24)13(10-21)7-12-4-5-17(25-2)16(23)8-12/h4-9,23H,1-3H3,(H,22,24)/b13-7+
InChIKeyZBLKWSYHWFEEOK-NTUHNPAUSA-N
XLogP3.92
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582706
methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 7515710
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 9353212
(Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
CID 2095113
(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 2471251
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
CID 6310992
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide
CID 18279645
2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide
CID 27114950
3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 4245723
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 875169
(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide
CID 132968542
N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide
CID 126798223

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide (CID 2420204) is (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)Nc2cc(C)c(Cl)cc2OC)cc1O.
What is the InChIKey of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
The InChIKey is ZBLKWSYHWFEEOK-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-11-6-15(18(26-3)9-14(11)20)22-19(24)13(10-21)7-12-4-5-17(25-2)16(23)8-12/h4-9,23H,1-3H3,(H,22,24)/b13-7+.
What are the key properties of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide has a molecular weight of 372.81 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2420204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).