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

C25H20ClN3O5 — CID 6007822

IUPAC(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2[N+](=O)[O-])ccc1OCc1ccccc1Cl
InChIInChI=1S/C25H20ClN3O5/c1-2-33-24-14-17(11-12-23(24)34-16-18-7-3-4-8-20(18)26)13-19(15-27)25(30)28-21-9-5-6-10-22(21)29(31)32/h3-14H,2,16H2,1H3,(H,28,30)/b19-13+
InChIKeyDSXZIEBATXEPDY-CPNJWEJPSA-N
MW477.90 g/mol
LogP5.77
Rot. Bonds9

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

(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 6007822) has the molecular formula C25H20ClN3O5 and a molecular weight of 477.90 g/mol. Its IUPAC name is (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
PubChem CID6007822
Molecular FormulaC25H20ClN3O5
Molecular Weight477.90 g/mol
Exact Mass477.11
IUPAC Name(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2[N+](=O)[O-])ccc1OCc1ccccc1Cl
InChIInChI=1S/C25H20ClN3O5/c1-2-33-24-14-17(11-12-23(24)34-16-18-7-3-4-8-20(18)26)13-19(15-27)25(30)28-21-9-5-6-10-22(21)29(31)32/h3-14H,2,16H2,1H3,(H,28,30)/b19-13+
InChIKeyDSXZIEBATXEPDY-CPNJWEJPSA-N
XLogP5.77
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.90
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]prop-2-enamide
CID 126089896
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 44808213
(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6079180
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 44808060
2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide
CID 4098563
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 7967212
(Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 92989217
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3687756
(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 75409092
2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3944064
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 7768843

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide (CID 6007822) is (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2[N+](=O)[O-])ccc1OCc1ccccc1Cl.
What is the InChIKey of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is DSXZIEBATXEPDY-CPNJWEJPSA-N. The full InChI is InChI=1S/C25H20ClN3O5/c1-2-33-24-14-17(11-12-23(24)34-16-18-7-3-4-8-20(18)26)13-19(15-27)25(30)28-21-9-5-6-10-22(21)29(31)32/h3-14H,2,16H2,1H3,(H,28,30)/b19-13+.
What are the key properties of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 477.90 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6007822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).