6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate

C25H30N2O4 — CID 19836361

IUPAC6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H30N2O4/c1-20(2)25(28)31-19-7-5-4-6-18-26(3)23-14-10-21(11-15-23)8-9-22-12-16-24(17-13-22)27(29)30/h8-17H,1,4-7,18-19H2,2-3H3/b9-8+
InChIKeyUPGCYGUNQNWGPT-CMDGGOBGSA-N
MW422.53 g/mol
LogP5.88
Rot. Bonds12

About 6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate

6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate (PubChem CID 19836361) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate
PubChem CID19836361
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H30N2O4/c1-20(2)25(28)31-19-7-5-4-6-18-26(3)23-14-10-21(11-15-23)8-9-22-12-16-24(17-13-22)27(29)30/h8-17H,1,4-7,18-19H2,2-3H3/b9-8+
InChIKeyUPGCYGUNQNWGPT-CMDGGOBGSA-N
XLogP5.88
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate
CID 54010874
11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 54394617
2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate
CID 102404567
7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate
CID 67899243
6-(N-methylanilino)hexyl 2-methylprop-2-enoate
CID 11780765
3-[4-(dimethylamino)-N-methylanilino]propyl 2-methylprop-2-enoate
CID 102277470
2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161
N-hexyl-N-methyl-4-nitroaniline
CID 10799823
2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate
CID 102120019
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate
CID 19702674
6-[4-(4-nitrophenyl)phenyl]sulfanylhexyl (Z)-3-[4-[(E)-2-[4-[hexyl(methyl)amino]-2-methylphenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoate
CID 59993779
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364

Frequently Asked Questions

What is the IUPAC name of 6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate (CID 19836361) is 6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate?
The InChIKey is UPGCYGUNQNWGPT-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-20(2)25(28)31-19-7-5-4-6-18-26(3)23-14-10-21(11-15-23)8-9-22-12-16-24(17-13-22)27(29)30/h8-17H,1,4-7,18-19H2,2-3H3/b9-8+.
What are the key properties of 6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate?
6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate has a molecular weight of 422.53 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 19836361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).