ethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate

C26H26N2O4 — CID 54326656

IUPACethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OCC=C2c3cnccc3-c3ccncc32)cc1)OCC
InChIInChI=1S/C26H26N2O4/c1-3-30-25(26(29)31-4-2)15-18-5-7-19(8-6-18)32-14-11-22-23-16-27-12-9-20(23)21-10-13-28-17-24(21)22/h5-13,16-17,25H,3-4,14-15H2,1-2H3
InChIKeySVKVKXOPGRBQBP-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.48
Rot. Bonds9

About ethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate

ethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate (PubChem CID 54326656) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is ethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate
PubChem CID54326656
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Nameethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OCC=C2c3cnccc3-c3ccncc32)cc1)OCC
InChIInChI=1S/C26H26N2O4/c1-3-30-25(26(29)31-4-2)15-18-5-7-19(8-6-18)32-14-11-22-23-16-27-12-9-20(23)21-10-13-28-17-24(21)22/h5-13,16-17,25H,3-4,14-15H2,1-2H3
InChIKeySVKVKXOPGRBQBP-UHFFFAOYSA-N
XLogP4.48
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate with MolForge

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Related Compounds

ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate
CID 23445763
ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate
CID 23446036
3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 23445848
ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate
CID 10204857
ethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate
CID 11729721
ethyl 2-ethoxy-3-[4-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]propanoate
CID 142687427
ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate
CID 23446005
ethyl (2S)-2-ethoxy-3-[4-[[4-(hydroxymethyl)-2-pyridinyl]methoxy]phenyl]propanoate
CID 121370835
ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
CID 87841499
ethyl (2S)-3-[4-[5-[3-[5-[4-[(2S)-2,3-diethoxy-3-oxopropyl]phenoxy]-3-methylpent-3-en-1-ynyl]phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoate
CID 90692017
3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 91063331
ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate
CID 22557617

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate?
The IUPAC name of ethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate (CID 54326656) is ethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate.
What is the SMILES notation for ethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate?
The canonical SMILES for ethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate is CCOC(=O)C(Cc1ccc(OCC=C2c3cnccc3-c3ccncc32)cc1)OCC.
What is the InChIKey of ethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate?
The InChIKey is SVKVKXOPGRBQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-3-30-25(26(29)31-4-2)15-18-5-7-19(8-6-18)32-14-11-22-23-16-27-12-9-20(23)21-10-13-28-17-24(21)22/h5-13,16-17,25H,3-4,14-15H2,1-2H3.
What are the key properties of ethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate?
ethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 430.50 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 54326656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).