7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate

C25H30N2O4 — CID 67899243

IUPAC7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCNc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H30N2O4/c1-20(2)25(28)31-19-7-5-3-4-6-18-26-23-14-10-21(11-15-23)8-9-22-12-16-24(17-13-22)27(29)30/h8-17,26H,1,3-7,18-19H2,2H3
InChIKeyZPJYLXYQJJODEG-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.25
Rot. Bonds13

About 7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate

7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate (PubChem CID 67899243) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate
PubChem CID67899243
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCNc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H30N2O4/c1-20(2)25(28)31-19-7-5-3-4-6-18-26-23-14-10-21(11-15-23)8-9-22-12-16-24(17-13-22)27(29)30/h8-17,26H,1,3-7,18-19H2,2H3
InChIKeyZPJYLXYQJJODEG-UHFFFAOYSA-N
XLogP6.25
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 54394617
2-(4-nitroanilino)ethyl 2-methylprop-2-enoate
CID 57224509
6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate
CID 19836361
4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 51056058
2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate
CID 102120019
6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate
CID 54010874
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
6-(4-nitroanilino)hexanoic acid
CID 15992782
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline
CID 88517520
2-(4-methylanilino)ethyl 2-methylprop-2-enoate
CID 59166790
5-(4-nitroanilino)pentanoic acid
CID 28972234

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate?
The IUPAC name of 7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate (CID 67899243) is 7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate.
What is the SMILES notation for 7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate?
The canonical SMILES for 7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCNc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate?
The InChIKey is ZPJYLXYQJJODEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-20(2)25(28)31-19-7-5-3-4-6-18-26-23-14-10-21(11-15-23)8-9-22-12-16-24(17-13-22)27(29)30/h8-17,26H,1,3-7,18-19H2,2H3.
What are the key properties of 7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate?
7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate has a molecular weight of 422.53 g/mol, XLogP of 6.25, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate is sourced from PubChem (CID 67899243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).