ethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate

C39H36N10O6 — CID 15982465

IUPACethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC2=NC3=NC(Nc4ccc(/C=C/C(=O)OCC)cc4)=NC4=NC(Nc5ccc(/C=C/C(=O)OCC)cc5)=NC(=N2)N34)cc1
InChIInChI=1S/C39H36N10O6/c1-4-53-31(50)22-13-25-7-16-28(17-8-25)40-34-43-37-45-35(41-29-18-9-26(10-19-29)14-23-32(51)54-5-2)47-39-48-36(46-38(44-34)49(37)39)42-30-20-11-27(12-21-30)15-24-33(52)55-6-3/h7-24H,4-6H2,1-3H3,(H3,40,41,42,43,44,45,46,47,48)/b22-13+,23-14+,24-15+
InChIKeyADAJRHGTQAIGIJ-ALOUCKEBSA-N
MW740.78 g/mol
LogP5.53
Rot. Bonds12

About ethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate (PubChem CID 15982465) has the molecular formula C39H36N10O6 and a molecular weight of 740.78 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate
PubChem CID15982465
Molecular FormulaC39H36N10O6
Molecular Weight740.78 g/mol
Exact Mass740.28
IUPAC Nameethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC2=NC3=NC(Nc4ccc(/C=C/C(=O)OCC)cc4)=NC4=NC(Nc5ccc(/C=C/C(=O)OCC)cc5)=NC(=N2)N34)cc1
InChIInChI=1S/C39H36N10O6/c1-4-53-31(50)22-13-25-7-16-28(17-8-25)40-34-43-37-45-35(41-29-18-9-26(10-19-29)14-23-32(51)54-5-2)47-39-48-36(46-38(44-34)49(37)39)42-30-20-11-27(12-21-30)15-24-33(52)55-6-3/h7-24H,4-6H2,1-3H3,(H3,40,41,42,43,44,45,46,47,48)/b22-13+,23-14+,24-15+
InChIKeyADAJRHGTQAIGIJ-ALOUCKEBSA-N
XLogP5.53
TPSA192.39 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.78
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate (CID 15982465) is ethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC2=NC3=NC(Nc4ccc(/C=C/C(=O)OCC)cc4)=NC4=NC(Nc5ccc(/C=C/C(=O)OCC)cc5)=NC(=N2)N34)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate?
The InChIKey is ADAJRHGTQAIGIJ-ALOUCKEBSA-N. The full InChI is InChI=1S/C39H36N10O6/c1-4-53-31(50)22-13-25-7-16-28(17-8-25)40-34-43-37-45-35(41-29-18-9-26(10-19-29)14-23-32(51)54-5-2)47-39-48-36(46-38(44-34)49(37)39)42-30-20-11-27(12-21-30)15-24-33(52)55-6-3/h7-24H,4-6H2,1-3H3,(H3,40,41,42,43,44,45,46,47,48)/b22-13+,23-14+,24-15+.
What are the key properties of ethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate has a molecular weight of 740.78 g/mol, XLogP of 5.53, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 15982465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).