(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

C20H16ClF3N2O3 — CID 19172881

IUPAC(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C20H16ClF3N2O3/c1-3-29-17-7-4-12(9-18(17)28-2)8-13(11-25)19(27)26-14-5-6-16(21)15(10-14)20(22,23)24/h4-10H,3H2,1-2H3,(H,26,27)/b13-8+
InChIKeyMQPUAEALEANZIG-MDWZMJQESA-N
MW424.81 g/mol
LogP5.31
Rot. Bonds6

About (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 19172881) has the molecular formula C20H16ClF3N2O3 and a molecular weight of 424.81 g/mol. Its IUPAC name is (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
PubChem CID19172881
Molecular FormulaC20H16ClF3N2O3
Molecular Weight424.81 g/mol
Exact Mass424.08
IUPAC Name(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C20H16ClF3N2O3/c1-3-29-17-7-4-12(9-18(17)28-2)8-13(11-25)19(27)26-14-5-6-16(21)15(10-14)20(22,23)24/h4-10H,3H2,1-2H3,(H,26,27)/b13-8+
InChIKeyMQPUAEALEANZIG-MDWZMJQESA-N
XLogP5.31
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.81
LogP ≤ 55.31
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'}

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Related Compounds

3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 4710808
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7783960
N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871023
(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172897
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172831
N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 2791527
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 869243
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 8001928
(E)-N-(2-chloro-4,6-dimethylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19174205
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (CID 19172881) is (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC.
What is the InChIKey of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is MQPUAEALEANZIG-MDWZMJQESA-N. The full InChI is InChI=1S/C20H16ClF3N2O3/c1-3-29-17-7-4-12(9-18(17)28-2)8-13(11-25)19(27)26-14-5-6-16(21)15(10-14)20(22,23)24/h4-10H,3H2,1-2H3,(H,26,27)/b13-8+.
What are the key properties of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 424.81 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19172881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).