(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide

C27H29N3O6 — CID 6535299

IUPAC(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H29N3O6/c1-3-6-21-13-20(14-22(16-28)27(31)29-17-24-7-5-12-35-24)15-25(34-4-2)26(21)36-18-19-8-10-23(11-9-19)30(32)33/h3,8-11,13-15,24H,1,4-7,12,17-18H2,2H3,(H,29,31)/b22-14+
InChIKeyVKHBRBWEMZWYMB-HYARGMPZSA-N
MW491.54 g/mol
LogP4.50
Rot. Bonds12

About (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 6535299) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID6535299
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H29N3O6/c1-3-6-21-13-20(14-22(16-28)27(31)29-17-24-7-5-12-35-24)15-25(34-4-2)26(21)36-18-19-8-10-23(11-9-19)30(32)33/h3,8-11,13-15,24H,1,4-7,12,17-18H2,2H3,(H,29,31)/b22-14+
InChIKeyVKHBRBWEMZWYMB-HYARGMPZSA-N
XLogP4.50
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 4141683
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
CID 126198634
(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 7026002
4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126069956
(Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1117775
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
CID 126197747
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 11947668
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7763524
2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 5039681
(E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126073560
2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 6511123
2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 7029277

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 6535299) is (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is C=CCc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is VKHBRBWEMZWYMB-HYARGMPZSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-3-6-21-13-20(14-22(16-28)27(31)29-17-24-7-5-12-35-24)15-25(34-4-2)26(21)36-18-19-8-10-23(11-9-19)30(32)33/h3,8-11,13-15,24H,1,4-7,12,17-18H2,2H3,(H,29,31)/b22-14+.
What are the key properties of (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 491.54 g/mol, XLogP of 4.50, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6535299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).