(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide

C24H20Cl2N2O3S — CID 126210855

IUPAC(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCc2cccs2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H20Cl2N2O3S/c1-2-30-23-11-16(10-18(13-27)24(29)28-14-20-4-3-9-32-20)5-8-22(23)31-15-17-6-7-19(25)12-21(17)26/h3-12H,2,14-15H2,1H3,(H,28,29)/b18-10+
InChIKeyCDNLXYWRDBQKSZ-VCHYOVAHSA-N
MW487.41 g/mol
LogP6.26
Rot. Bonds9

About (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 126210855) has the molecular formula C24H20Cl2N2O3S and a molecular weight of 487.41 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID126210855
Molecular FormulaC24H20Cl2N2O3S
Molecular Weight487.41 g/mol
Exact Mass486.06
IUPAC Name(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCc2cccs2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H20Cl2N2O3S/c1-2-30-23-11-16(10-18(13-27)24(29)28-14-20-4-3-9-32-20)5-8-22(23)31-15-17-6-7-19(25)12-21(17)26/h3-12H,2,14-15H2,1H3,(H,28,29)/b18-10+
InChIKeyCDNLXYWRDBQKSZ-VCHYOVAHSA-N
XLogP6.26
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 1274774
2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide
CID 4098563
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 44808213
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 35746608
2-cyano-N-(2,5-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871092
dimethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]propanedioate
CID 1362230
(Z)-N-carbamoyl-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 126229506
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 44808060
(E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 6520736
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126247985
(E)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124628043
(E)-2-cyano-3-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 787972

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 126210855) is (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)NCc2cccs2)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is CDNLXYWRDBQKSZ-VCHYOVAHSA-N. The full InChI is InChI=1S/C24H20Cl2N2O3S/c1-2-30-23-11-16(10-18(13-27)24(29)28-14-20-4-3-9-32-20)5-8-22(23)31-15-17-6-7-19(25)12-21(17)26/h3-12H,2,14-15H2,1H3,(H,28,29)/b18-10+.
What are the key properties of (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 487.41 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 126210855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).