(Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide

C20H19ClN2O2 — CID 126248858

IUPAC(Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C(/C#N)C(=O)NCCCc1ccccc1
InChIInChI=1S/C20H19ClN2O2/c1-25-19-10-9-18(21)13-16(19)12-17(14-22)20(24)23-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,23,24)/b17-12-
InChIKeyXOKJRMYSCQPAJF-ATVHPVEESA-N
MW354.84 g/mol
LogP4.00
Rot. Bonds7

About (Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide

(Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126248858) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
PubChem CID126248858
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name(Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C(/C#N)C(=O)NCCCc1ccccc1
InChIInChI=1S/C20H19ClN2O2/c1-25-19-10-9-18(21)13-16(19)12-17(14-22)20(24)23-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,23,24)/b17-12-
InChIKeyXOKJRMYSCQPAJF-ATVHPVEESA-N
XLogP4.00
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126244030
(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide
CID 126245570
3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 3289617
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126240476
(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238297
(Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238354
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246950
(E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 112979619
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246844
2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid
CID 126258330
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 2389556
ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate
CID 126247715

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The IUPAC name of (Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide (CID 126248858) is (Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide is COc1ccc(Cl)cc1/C=C(/C#N)C(=O)NCCCc1ccccc1.
What is the InChIKey of (Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The InChIKey is XOKJRMYSCQPAJF-ATVHPVEESA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-25-19-10-9-18(21)13-16(19)12-17(14-22)20(24)23-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,23,24)/b17-12-.
What are the key properties of (Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
(Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 354.84 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126248858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).