ethyl N,N-diphenylcarbamate;octadeca-2,4,8,10,14,16-hexayne-1,18-diol

C33H29NO4 — CID 88847626

IUPACethyl N,N-diphenylcarbamate;octadeca-2,4,8,10,14,16-hexayne-1,18-diol
SMILESCCOC(=O)N(c1ccccc1)c1ccccc1.OCC#CC#CCCC#CC#CCCC#CC#CCO
InChIInChI=1S/C18H14O2.C15H15NO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20;1-2-18-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h19-20H,5-8,17-18H2;3-12H,2H2,1H3
InChIKeyPMLFDOWWOIWAKK-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.53
Rot. Bonds5

About ethyl N,N-diphenylcarbamate;octadeca-2,4,8,10,14,16-hexayne-1,18-diol

ethyl N,N-diphenylcarbamate;octadeca-2,4,8,10,14,16-hexayne-1,18-diol (PubChem CID 88847626) has the molecular formula C33H29NO4 and a molecular weight of 503.60 g/mol. Its IUPAC name is ethyl N,N-diphenylcarbamate;octadeca-2,4,8,10,14,16-hexayne-1,18-diol.

Molecular Properties

Compound Nameethyl N,N-diphenylcarbamate;octadeca-2,4,8,10,14,16-hexayne-1,18-diol
PubChem CID88847626
Molecular FormulaC33H29NO4
Molecular Weight503.60 g/mol
Exact Mass503.21
IUPAC Nameethyl N,N-diphenylcarbamate;octadeca-2,4,8,10,14,16-hexayne-1,18-diol
SMILESCCOC(=O)N(c1ccccc1)c1ccccc1.OCC#CC#CCCC#CC#CCCC#CC#CCO
InChIInChI=1S/C18H14O2.C15H15NO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20;1-2-18-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h19-20H,5-8,17-18H2;3-12H,2H2,1H3
InChIKeyPMLFDOWWOIWAKK-UHFFFAOYSA-N
XLogP4.53
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 87547778
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ethyl N-carbonochloridoyl-N-phenylcarbamate
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CID 57250810
ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate
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2-(diphenylcarbamoyloxy)butyl N,N-diphenylcarbamate
CID 118272270

Frequently Asked Questions

What is the IUPAC name of ethyl N,N-diphenylcarbamate;octadeca-2,4,8,10,14,16-hexayne-1,18-diol?
The IUPAC name of ethyl N,N-diphenylcarbamate;octadeca-2,4,8,10,14,16-hexayne-1,18-diol (CID 88847626) is ethyl N,N-diphenylcarbamate;octadeca-2,4,8,10,14,16-hexayne-1,18-diol.
What is the SMILES notation for ethyl N,N-diphenylcarbamate;octadeca-2,4,8,10,14,16-hexayne-1,18-diol?
The canonical SMILES for ethyl N,N-diphenylcarbamate;octadeca-2,4,8,10,14,16-hexayne-1,18-diol is CCOC(=O)N(c1ccccc1)c1ccccc1.OCC#CC#CCCC#CC#CCCC#CC#CCO.
What is the InChIKey of ethyl N,N-diphenylcarbamate;octadeca-2,4,8,10,14,16-hexayne-1,18-diol?
The InChIKey is PMLFDOWWOIWAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2.C15H15NO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20;1-2-18-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h19-20H,5-8,17-18H2;3-12H,2H2,1H3.
What are the key properties of ethyl N,N-diphenylcarbamate;octadeca-2,4,8,10,14,16-hexayne-1,18-diol?
ethyl N,N-diphenylcarbamate;octadeca-2,4,8,10,14,16-hexayne-1,18-diol has a molecular weight of 503.60 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N-diphenylcarbamate;octadeca-2,4,8,10,14,16-hexayne-1,18-diol is sourced from PubChem (CID 88847626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).