(Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide

C31H25N3O7 — CID 98395430

IUPAC(Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc3ccccc23)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C31H25N3O7/c1-2-39-29-13-20(12-22(16-32)31(35)33-27-9-5-7-21-6-3-4-8-26(21)27)10-11-28(29)40-18-24-15-25(34(36)37)14-23-17-38-19-41-30(23)24/h3-15H,2,17-19H2,1H3,(H,33,35)/b22-12-
InChIKeyLIQNSMYEIRLEPT-UUYOSTAYSA-N
MW551.56 g/mol
LogP6.14
Rot. Bonds9

About (Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide

(Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide (PubChem CID 98395430) has the molecular formula C31H25N3O7 and a molecular weight of 551.56 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide
PubChem CID98395430
Molecular FormulaC31H25N3O7
Molecular Weight551.56 g/mol
Exact Mass551.17
IUPAC Name(Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc3ccccc23)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C31H25N3O7/c1-2-39-29-13-20(12-22(16-32)31(35)33-27-9-5-7-21-6-3-4-8-26(21)27)10-11-28(29)40-18-24-15-25(34(36)37)14-23-17-38-19-41-30(23)24/h3-15H,2,17-19H2,1H3,(H,33,35)/b22-12-
InChIKeyLIQNSMYEIRLEPT-UUYOSTAYSA-N
XLogP6.14
TPSA132.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze (Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide with MolForge

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Related Compounds

2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3944064
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6007822
2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 3134868
(Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 75409137
(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6079180
2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 22682602
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 875169
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]prop-2-enamide
CID 126089896
2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide
CID 4098563
2-cyano-3-(4-ethoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 2790612
3-(4-butoxy-3-ethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 4009961
5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid
CID 5020644

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide (CID 98395430) is (Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc3ccccc23)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide?
The InChIKey is LIQNSMYEIRLEPT-UUYOSTAYSA-N. The full InChI is InChI=1S/C31H25N3O7/c1-2-39-29-13-20(12-22(16-32)31(35)33-27-9-5-7-21-6-3-4-8-26(21)27)10-11-28(29)40-18-24-15-25(34(36)37)14-23-17-38-19-41-30(23)24/h3-15H,2,17-19H2,1H3,(H,33,35)/b22-12-.
What are the key properties of (Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide?
(Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide has a molecular weight of 551.56 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 98395430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).