(Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

C21H21ClN2O3 — CID 126226860

IUPAC(Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)c(Cl)cc1OC
InChIInChI=1S/C21H21ClN2O3/c1-4-27-20-11-16(18(22)12-19(20)26-3)10-17(13-23)21(25)24-14(2)15-8-6-5-7-9-15/h5-12,14H,4H2,1-3H3,(H,24,25)/b17-10-/t14-/m0/s1
InChIKeyCZBVLGPAJQVSLR-XGHPXPSOSA-N
MW384.86 g/mol
LogP4.53
Rot. Bonds7

About (Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126226860) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is (Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID126226860
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name(Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)c(Cl)cc1OC
InChIInChI=1S/C21H21ClN2O3/c1-4-27-20-11-16(18(22)12-19(20)26-3)10-17(13-23)21(25)24-14(2)15-8-6-5-7-9-15/h5-12,14H,4H2,1-3H3,(H,24,25)/b17-10-/t14-/m0/s1
InChIKeyCZBVLGPAJQVSLR-XGHPXPSOSA-N
XLogP4.53
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.53
H-Bond Donors ≤ 51
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'}

Analyze (Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide with MolForge

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Related Compounds

(Z)-3-(2-chloro-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126242737
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7763529
(E)-2-cyano-3-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7966992
(Z)-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 60620378
2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 126248283
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126257552
methyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]-2-methoxyphenoxy]acetate
CID 126240983
(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126245342
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126244990
ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]-2-ethoxyphenoxy]acetate
CID 126226888
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238501
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 99881486

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126226860) is (Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)c(Cl)cc1OC.
What is the InChIKey of (Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is CZBVLGPAJQVSLR-XGHPXPSOSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-4-27-20-11-16(18(22)12-19(20)26-3)10-17(13-23)21(25)24-14(2)15-8-6-5-7-9-15/h5-12,14H,4H2,1-3H3,(H,24,25)/b17-10-/t14-/m0/s1.
What are the key properties of (Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
(Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 384.86 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126226860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).