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

C25H30N2O5 — CID 54010874

IUPAC6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOCCCCCCN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H30N2O5/c1-20(2)25(28)32-31-19-7-5-4-6-18-26(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
InChIKeyKSGCQEGIHWHQNV-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.81
Rot. Bonds13

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

6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate (PubChem CID 54010874) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Name6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate
PubChem CID54010874
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOCCCCCCN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H30N2O5/c1-20(2)25(28)32-31-19-7-5-4-6-18-26(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
InChIKeyKSGCQEGIHWHQNV-UHFFFAOYSA-N
XLogP5.81
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate
CID 19836361
2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate
CID 102404567
11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 54394617
7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate
CID 67899243
N-hexyl-N-methyl-4-nitroaniline
CID 10799823
2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161
2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one
CID 19879914
6-(N-methylanilino)hexyl 2-methylprop-2-enoate
CID 11780765
3-[4-(dimethylamino)-N-methylanilino]propyl 2-methylprop-2-enoate
CID 102277470
N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate
CID 102120019
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

Frequently Asked Questions

What is the IUPAC name of 6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate?
The IUPAC name of 6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate (CID 54010874) is 6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate.
What is the SMILES notation for 6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate?
The canonical SMILES for 6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOCCCCCCN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate?
The InChIKey is KSGCQEGIHWHQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-20(2)25(28)32-31-19-7-5-4-6-18-26(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.
What are the key properties of 6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate?
6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate has a molecular weight of 438.52 g/mol, XLogP of 5.81, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 54010874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).