2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate

C21H21N3O6 — CID 102404567

IUPAC2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H21N3O6/c1-15(2)21(25)30-13-12-22(3)18-9-5-16(6-10-18)4-7-17-8-11-19(23(26)27)14-20(17)24(28)29/h4-11,14H,1,12-13H2,2-3H3/b7-4+
InChIKeyIQISTIHQTXXPAK-QPJJXVBHSA-N
MW411.41 g/mol
LogP4.23
Rot. Bonds9

About 2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate

2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate (PubChem CID 102404567) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate
PubChem CID102404567
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H21N3O6/c1-15(2)21(25)30-13-12-22(3)18-9-5-16(6-10-18)4-7-17-8-11-19(23(26)27)14-20(17)24(28)29/h4-11,14H,1,12-13H2,2-3H3/b7-4+
InChIKeyIQISTIHQTXXPAK-QPJJXVBHSA-N
XLogP4.23
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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'}

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Related Compounds

6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate
CID 19836361
4-[(Z)-2-(2,4-dinitrophenyl)ethenyl]-N,N-dimethylaniline
CID 92907800
6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate
CID 54010874
2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161
11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 54394617
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate
CID 67899243
4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid
CID 639936
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate
CID 19702674
2-(2-amino-5-nitrophenyl)ethyl 2-methylprop-2-enoate
CID 19788382
cesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate
CID 101000905
2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate
CID 102120019

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate (CID 102404567) is 2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate?
The InChIKey is IQISTIHQTXXPAK-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-15(2)21(25)30-13-12-22(3)18-9-5-16(6-10-18)4-7-17-8-11-19(23(26)27)14-20(17)24(28)29/h4-11,14H,1,12-13H2,2-3H3/b7-4+.
What are the key properties of 2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate?
2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate has a molecular weight of 411.41 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 102404567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).