1-[N-[1-(2-methylprop-2-enoyloxy)ethyl]-4-phenyldiazenylanilino]ethyl 2-methylprop-2-enoate

C24H27N3O4 — CID 141217481

IUPAC1-[N-[1-(2-methylprop-2-enoyloxy)ethyl]-4-phenyldiazenylanilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)N(c1ccc(/N=N/c2ccccc2)cc1)C(C)OC(=O)C(=C)C
InChIInChI=1S/C24H27N3O4/c1-16(2)23(28)30-18(5)27(19(6)31-24(29)17(3)4)22-14-12-21(13-15-22)26-25-20-10-8-7-9-11-20/h7-15,18-19H,1,3H2,2,4-6H3/b26-25+
InChIKeyPXDOJDMUGVKVCN-OCEACIFDSA-N
MW421.50 g/mol
LogP5.84
Rot. Bonds9

About 1-[N-[1-(2-methylprop-2-enoyloxy)ethyl]-4-phenyldiazenylanilino]ethyl 2-methylprop-2-enoate

1-[N-[1-(2-methylprop-2-enoyloxy)ethyl]-4-phenyldiazenylanilino]ethyl 2-methylprop-2-enoate (PubChem CID 141217481) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[N-[1-(2-methylprop-2-enoyloxy)ethyl]-4-phenyldiazenylanilino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[N-[1-(2-methylprop-2-enoyloxy)ethyl]-4-phenyldiazenylanilino]ethyl 2-methylprop-2-enoate
PubChem CID141217481
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name1-[N-[1-(2-methylprop-2-enoyloxy)ethyl]-4-phenyldiazenylanilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)N(c1ccc(/N=N/c2ccccc2)cc1)C(C)OC(=O)C(=C)C
InChIInChI=1S/C24H27N3O4/c1-16(2)23(28)30-18(5)27(19(6)31-24(29)17(3)4)22-14-12-21(13-15-22)26-25-20-10-8-7-9-11-20/h7-15,18-19H,1,3H2,2,4-6H3/b26-25+
InChIKeyPXDOJDMUGVKVCN-OCEACIFDSA-N
XLogP5.84
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[N-[1-(2-methylprop-2-enoyloxy)ethyl]-4-phenyldiazenylanilino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-[N-[1-(2-methylprop-2-enoyloxy)ethyl]-4-phenyldiazenylanilino]ethyl 2-methylprop-2-enoate (CID 141217481) is 1-[N-[1-(2-methylprop-2-enoyloxy)ethyl]-4-phenyldiazenylanilino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[N-[1-(2-methylprop-2-enoyloxy)ethyl]-4-phenyldiazenylanilino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[N-[1-(2-methylprop-2-enoyloxy)ethyl]-4-phenyldiazenylanilino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)N(c1ccc(/N=N/c2ccccc2)cc1)C(C)OC(=O)C(=C)C.
What is the InChIKey of 1-[N-[1-(2-methylprop-2-enoyloxy)ethyl]-4-phenyldiazenylanilino]ethyl 2-methylprop-2-enoate?
The InChIKey is PXDOJDMUGVKVCN-OCEACIFDSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-16(2)23(28)30-18(5)27(19(6)31-24(29)17(3)4)22-14-12-21(13-15-22)26-25-20-10-8-7-9-11-20/h7-15,18-19H,1,3H2,2,4-6H3/b26-25+.
What are the key properties of 1-[N-[1-(2-methylprop-2-enoyloxy)ethyl]-4-phenyldiazenylanilino]ethyl 2-methylprop-2-enoate?
1-[N-[1-(2-methylprop-2-enoyloxy)ethyl]-4-phenyldiazenylanilino]ethyl 2-methylprop-2-enoate has a molecular weight of 421.50 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-[1-(2-methylprop-2-enoyloxy)ethyl]-4-phenyldiazenylanilino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 141217481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).