methyl 2-methylprop-2-enoate;2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-methylprop-2-enoate

C26H30N2O6 — CID 67896998

IUPACmethyl 2-methylprop-2-enoate;2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H22N2O4.C5H8O2/c1-16(2)21(24)27-15-14-22(3)19-10-6-17(7-11-19)4-5-18-8-12-20(13-9-18)23(25)26;1-4(2)5(6)7-3/h4-13H,1,14-15H2,2-3H3;1H2,2-3H3
InChIKeyUSJOJQSDZCTWAQ-UHFFFAOYSA-N
MW466.53 g/mol
LogP5.06
Rot. Bonds9

About methyl 2-methylprop-2-enoate;2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-methylprop-2-enoate

methyl 2-methylprop-2-enoate;2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-methylprop-2-enoate (PubChem CID 67896998) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-methylprop-2-enoate;2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-methylprop-2-enoate
PubChem CID67896998
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Namemethyl 2-methylprop-2-enoate;2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H22N2O4.C5H8O2/c1-16(2)21(24)27-15-14-22(3)19-10-6-17(7-11-19)4-5-18-8-12-20(13-9-18)23(25)26;1-4(2)5(6)7-3/h4-13H,1,14-15H2,2-3H3;1H2,2-3H3
InChIKeyUSJOJQSDZCTWAQ-UHFFFAOYSA-N
XLogP5.06
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.06
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylprop-2-enoate;2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-methylprop-2-enoate?
The IUPAC name of methyl 2-methylprop-2-enoate;2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-methylprop-2-enoate (CID 67896998) is methyl 2-methylprop-2-enoate;2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for methyl 2-methylprop-2-enoate;2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for methyl 2-methylprop-2-enoate;2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OCCN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 2-methylprop-2-enoate;2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-methylprop-2-enoate?
The InChIKey is USJOJQSDZCTWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4.C5H8O2/c1-16(2)21(24)27-15-14-22(3)19-10-6-17(7-11-19)4-5-18-8-12-20(13-9-18)23(25)26;1-4(2)5(6)7-3/h4-13H,1,14-15H2,2-3H3;1H2,2-3H3.
What are the key properties of methyl 2-methylprop-2-enoate;2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-methylprop-2-enoate?
methyl 2-methylprop-2-enoate;2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-methylprop-2-enoate has a molecular weight of 466.53 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylprop-2-enoate;2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 67896998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).