(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide

C22H23ClN2O4 — CID 44808213

IUPAC(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCCOC)ccc1OCc1ccccc1Cl
InChIInChI=1S/C22H23ClN2O4/c1-3-28-21-13-16(12-18(14-24)22(26)25-10-11-27-2)8-9-20(21)29-15-17-6-4-5-7-19(17)23/h4-9,12-13H,3,10-11,15H2,1-2H3,(H,25,26)/b18-12+
InChIKeyUSGHZYYICLCRRE-LDADJPATSA-N
MW414.89 g/mol
LogP3.99
Rot. Bonds10

About (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide

(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 44808213) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
PubChem CID44808213
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCCOC)ccc1OCc1ccccc1Cl
InChIInChI=1S/C22H23ClN2O4/c1-3-28-21-13-16(12-18(14-24)22(26)25-10-11-27-2)8-9-20(21)29-15-17-6-4-5-7-19(17)23/h4-9,12-13H,3,10-11,15H2,1-2H3,(H,25,26)/b18-12+
InChIKeyUSGHZYYICLCRRE-LDADJPATSA-N
XLogP3.99
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.99
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-3-(3,4-diethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124628043
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 44808060
2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 3140796
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6007822
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 35746608
(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126257026
(Z)-3-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 2350381
2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 5224430
(E)-2-cyano-3-(3-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124625870
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 126210855
(E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 6520736
(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide
CID 2423595

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide (CID 44808213) is (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)NCCOC)ccc1OCc1ccccc1Cl.
What is the InChIKey of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is USGHZYYICLCRRE-LDADJPATSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-3-28-21-13-16(12-18(14-24)22(26)25-10-11-27-2)8-9-20(21)29-15-17-6-4-5-7-19(17)23/h4-9,12-13H,3,10-11,15H2,1-2H3,(H,25,26)/b18-12+.
What are the key properties of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 414.89 g/mol, XLogP of 3.99, 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-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 44808213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).