(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide

C20H16ClFN2O3 — CID 8001928

IUPAC(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
SMILESC=CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C20H16ClFN2O3/c1-3-8-27-18-7-4-13(10-19(18)26-2)9-14(12-23)20(25)24-15-5-6-17(22)16(21)11-15/h3-7,9-11H,1,8H2,2H3,(H,24,25)/b14-9+
InChIKeyIZTBCUHTQVJMQI-NTEUORMPSA-N
MW386.81 g/mol
LogP4.60
Rot. Bonds7

About (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide

(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide (PubChem CID 8001928) has the molecular formula C20H16ClFN2O3 and a molecular weight of 386.81 g/mol. Its IUPAC name is (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
PubChem CID8001928
Molecular FormulaC20H16ClFN2O3
Molecular Weight386.81 g/mol
Exact Mass386.08
IUPAC Name(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
SMILESC=CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C20H16ClFN2O3/c1-3-8-27-18-7-4-13(10-19(18)26-2)9-14(12-23)20(25)24-15-5-6-17(22)16(21)11-15/h3-7,9-11H,1,8H2,2H3,(H,24,25)/b14-9+
InChIKeyIZTBCUHTQVJMQI-NTEUORMPSA-N
XLogP4.60
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871023
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26475961
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535
2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 2208598
(E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333694
N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 2791527
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172881
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 124551570
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126276954
N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 962728
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7783960
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 2130604

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide (CID 8001928) is (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide is C=CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide?
The InChIKey is IZTBCUHTQVJMQI-NTEUORMPSA-N. The full InChI is InChI=1S/C20H16ClFN2O3/c1-3-8-27-18-7-4-13(10-19(18)26-2)9-14(12-23)20(25)24-15-5-6-17(22)16(21)11-15/h3-7,9-11H,1,8H2,2H3,(H,24,25)/b14-9+.
What are the key properties of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide?
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide has a molecular weight of 386.81 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide is sourced from PubChem (CID 8001928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).