(E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

C23H23ClN2O4 — CID 126204395

IUPAC(E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCCOc2ccc(Cl)cc2)cc1)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C23H23ClN2O4/c24-19-5-9-21(10-6-19)30-13-12-29-20-7-3-17(4-8-20)14-18(15-25)23(27)26-16-22-2-1-11-28-22/h3-10,14,22H,1-2,11-13,16H2,(H,26,27)/b18-14+/t22-/m1/s1
InChIKeyYVWSNSXVUQCWTN-OVWUPXBPSA-N
MW426.90 g/mol
LogP4.00
Rot. Bonds9

About (E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

(E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 126204395) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is (E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID126204395
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name(E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCCOc2ccc(Cl)cc2)cc1)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C23H23ClN2O4/c24-19-5-9-21(10-6-19)30-13-12-29-20-7-3-17(4-8-20)14-18(15-25)23(27)26-16-22-2-1-11-28-22/h3-10,14,22H,1-2,11-13,16H2,(H,26,27)/b18-14+/t22-/m1/s1
InChIKeyYVWSNSXVUQCWTN-OVWUPXBPSA-N
XLogP4.00
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.00
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'}

Analyze (E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide with MolForge

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Related Compounds

(Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768262
(Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 17278597
(Z)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6387176
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
2-cyano-N-(oxolan-2-ylmethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3118606
2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3118609
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332
2-cyano-N-(oxolan-2-ylmethyl)-3-pyridin-4-ylprop-2-enamide
CID 3743804
(E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6277803
3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid
CID 3647815
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 1085187
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128367

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (CID 126204395) is (E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is N#C/C(=C\c1ccc(OCCOc2ccc(Cl)cc2)cc1)C(=O)NC[C@H]1CCCO1.
What is the InChIKey of (E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is YVWSNSXVUQCWTN-OVWUPXBPSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c24-19-5-9-21(10-6-19)30-13-12-29-20-7-3-17(4-8-20)14-18(15-25)23(27)26-16-22-2-1-11-28-22/h3-10,14,22H,1-2,11-13,16H2,(H,26,27)/b18-14+/t22-/m1/s1.
What are the key properties of (E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 426.90 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 126204395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).