(E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopropylprop-2-enamide

C23H23ClN2O4 — CID 126213610

IUPAC(E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopropylprop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NC2CC2)ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C23H23ClN2O4/c1-2-28-22-14-16(13-17(15-25)23(27)26-18-8-9-18)7-10-21(22)30-12-11-29-20-6-4-3-5-19(20)24/h3-7,10,13-14,18H,2,8-9,11-12H2,1H3,(H,26,27)/b17-13+
InChIKeyWCTFCKOZWVOPSB-GHRIWEEISA-N
MW426.90 g/mol
LogP4.38
Rot. Bonds10

About (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopropylprop-2-enamide

(E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopropylprop-2-enamide (PubChem CID 126213610) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopropylprop-2-enamide
PubChem CID126213610
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name(E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopropylprop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NC2CC2)ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C23H23ClN2O4/c1-2-28-22-14-16(13-17(15-25)23(27)26-18-8-9-18)7-10-21(22)30-12-11-29-20-6-4-3-5-19(20)24/h3-7,10,13-14,18H,2,8-9,11-12H2,1H3,(H,26,27)/b17-13+
InChIKeyWCTFCKOZWVOPSB-GHRIWEEISA-N
XLogP4.38
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-cyano-N-cyclopropyl-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide
CID 6085512
(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
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6050634
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide
CID 35746509
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 124651956
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide
CID 126196687
(E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 44807292
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651952
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126200801
(Z)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170912192

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopropylprop-2-enamide?
The IUPAC name of (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopropylprop-2-enamide (CID 126213610) is (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopropylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopropylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopropylprop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)NC2CC2)ccc1OCCOc1ccccc1Cl.
What is the InChIKey of (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopropylprop-2-enamide?
The InChIKey is WCTFCKOZWVOPSB-GHRIWEEISA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-2-28-22-14-16(13-17(15-25)23(27)26-18-8-9-18)7-10-21(22)30-12-11-29-20-6-4-3-5-19(20)24/h3-7,10,13-14,18H,2,8-9,11-12H2,1H3,(H,26,27)/b17-13+.
What are the key properties of (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopropylprop-2-enamide?
(E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopropylprop-2-enamide has a molecular weight of 426.90 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopropylprop-2-enamide is sourced from PubChem (CID 126213610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).