(E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

C25H29ClN2O3 — CID 6064826

IUPAC(E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCCCCCCOc1c(Cl)cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc1OC
InChIInChI=1S/C25H29ClN2O3/c1-5-6-7-8-11-31-24-21(26)14-19(15-23(24)30-4)13-20(16-27)25(29)28-22-10-9-17(2)12-18(22)3/h9-10,12-15H,5-8,11H2,1-4H3,(H,28,29)/b20-13+
InChIKeyFUKMDNIGSKILBQ-DEDYPNTBSA-N
MW440.97 g/mol
LogP6.47
Rot. Bonds10

About (E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

(E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 6064826) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID6064826
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC Name(E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCCCCCCOc1c(Cl)cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc1OC
InChIInChI=1S/C25H29ClN2O3/c1-5-6-7-8-11-31-24-21(26)14-19(15-23(24)30-4)13-20(16-27)25(29)28-22-10-9-17(2)12-18(22)3/h9-10,12-15H,5-8,11H2,1-4H3,(H,28,29)/b20-13+
InChIKeyFUKMDNIGSKILBQ-DEDYPNTBSA-N
XLogP6.47
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.97
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126260303
(Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 124542415
2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide
CID 4557148
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103852
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 98098379
(Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126263854
(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide
CID 126259664
(E)-3-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126053676
2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4504067
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 7788318
(E)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126270799
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
CID 171331416

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (CID 6064826) is (E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is CCCCCCOc1c(Cl)cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is FUKMDNIGSKILBQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-5-6-7-8-11-31-24-21(26)14-19(15-23(24)30-4)13-20(16-27)25(29)28-22-10-9-17(2)12-18(22)3/h9-10,12-15H,5-8,11H2,1-4H3,(H,28,29)/b20-13+.
What are the key properties of (E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
(E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 440.97 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 6064826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).