ethyl N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate

C21H23NO2 — CID 613053

IUPACethyl N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate
SMILESCCOC(=O)NCCC=C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C21H23NO2/c1-2-24-21(23)22-15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,2,7,13-15H2,1H3,(H,22,23)
InChIKeyYSDFLHSCTGHXLF-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.35
Rot. Bonds4

About ethyl N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate

ethyl N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate (PubChem CID 613053) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate
PubChem CID613053
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Nameethyl N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate
SMILESCCOC(=O)NCCC=C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C21H23NO2/c1-2-24-21(23)22-15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,2,7,13-15H2,1H3,(H,22,23)
InChIKeyYSDFLHSCTGHXLF-UHFFFAOYSA-N
XLogP4.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate?
The IUPAC name of ethyl N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate (CID 613053) is ethyl N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate.
What is the SMILES notation for ethyl N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate?
The canonical SMILES for ethyl N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate is CCOC(=O)NCCC=C1c2ccccc2CCc2ccccc21.
What is the InChIKey of ethyl N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate?
The InChIKey is YSDFLHSCTGHXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-2-24-21(23)22-15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,2,7,13-15H2,1H3,(H,22,23).
What are the key properties of ethyl N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate?
ethyl N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate has a molecular weight of 321.42 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate is sourced from PubChem (CID 613053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).