(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

C19H18ClN3O3 — CID 108829120

IUPAC(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(Cl)cc1N/C=C(/C#N)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C19H18ClN3O3/c1-26-18-7-4-15(20)10-17(18)23-12-14(11-21)19(25)22-9-8-13-2-5-16(24)6-3-13/h2-7,10,12,23-24H,8-9H2,1H3,(H,22,25)/b14-12-
InChIKeyVDZZEDLSAXWVSC-OWBHPGMISA-N
MW371.82 g/mol
LogP3.23
Rot. Bonds7

About (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (PubChem CID 108829120) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
PubChem CID108829120
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(Cl)cc1N/C=C(/C#N)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C19H18ClN3O3/c1-26-18-7-4-15(20)10-17(18)23-12-14(11-21)19(25)22-9-8-13-2-5-16(24)6-3-13/h2-7,10,12,23-24H,8-9H2,1H3,(H,22,25)/b14-12-
InChIKeyVDZZEDLSAXWVSC-OWBHPGMISA-N
XLogP3.23
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.23
H-Bond Donors ≤ 53
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

(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836283
(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838867
N'-(5-chloro-2-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108502150
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108827638
1-(5-chloro-2-methoxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]urea
CID 108875470
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829205
methyl 3-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate
CID 108829409
3-(5-chloro-2-methoxyanilino)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 3841376
methyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate
CID 7711883
(Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829346
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 2389556
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (CID 108829120) is (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is COc1ccc(Cl)cc1N/C=C(/C#N)C(=O)NCCc1ccc(O)cc1.
What is the InChIKey of (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The InChIKey is VDZZEDLSAXWVSC-OWBHPGMISA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-26-18-7-4-15(20)10-17(18)23-12-14(11-21)19(25)22-9-8-13-2-5-16(24)6-3-13/h2-7,10,12,23-24H,8-9H2,1H3,(H,22,25)/b14-12-.
What are the key properties of (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide has a molecular weight of 371.82 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108829120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).