(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide

C23H25ClN2O3 — CID 18268649

IUPAC(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
SMILESCCCOc1c(Cl)cc(/C=C(\C#N)C(=O)Nc2ccc(CC)cc2)cc1OCC
InChIInChI=1S/C23H25ClN2O3/c1-4-11-29-22-20(24)13-17(14-21(22)28-6-3)12-18(15-25)23(27)26-19-9-7-16(5-2)8-10-19/h7-10,12-14H,4-6,11H2,1-3H3,(H,26,27)/b18-12+
InChIKeyBTOUOANDNOLPML-LDADJPATSA-N
MW412.92 g/mol
LogP5.64
Rot. Bonds9

About (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide

(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide (PubChem CID 18268649) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
PubChem CID18268649
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
SMILESCCCOc1c(Cl)cc(/C=C(\C#N)C(=O)Nc2ccc(CC)cc2)cc1OCC
InChIInChI=1S/C23H25ClN2O3/c1-4-11-29-22-20(24)13-17(14-21(22)28-6-3)12-18(15-25)23(27)26-19-9-7-16(5-2)8-10-19/h7-10,12-14H,4-6,11H2,1-3H3,(H,26,27)/b18-12+
InChIKeyBTOUOANDNOLPML-LDADJPATSA-N
XLogP5.64
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.64
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

(Z)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 7333310
(E)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 17276055
(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126050288
(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21209303
(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126231778
methyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126230550
(Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 124542415
(E)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126080702
(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21234562
3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 5181217
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 2713841
3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 124550113

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide (CID 18268649) is (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide is CCCOc1c(Cl)cc(/C=C(\C#N)C(=O)Nc2ccc(CC)cc2)cc1OCC.
What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The InChIKey is BTOUOANDNOLPML-LDADJPATSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-4-11-29-22-20(24)13-17(14-21(22)28-6-3)12-18(15-25)23(27)26-19-9-7-16(5-2)8-10-19/h7-10,12-14H,4-6,11H2,1-3H3,(H,26,27)/b18-12+.
What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide has a molecular weight of 412.92 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide is sourced from PubChem (CID 18268649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).