undec-10-ynyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate

C27H36N2O4 — CID 46916566

IUPACundec-10-ynyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate
SMILESC#CCCCCCCCCCOC(=O)c1ccn(-c2cccc(OC(=O)NCCCC)c2)c1
InChIInChI=1S/C27H36N2O4/c1-3-5-7-8-9-10-11-12-13-20-32-26(30)23-17-19-29(22-23)24-15-14-16-25(21-24)33-27(31)28-18-6-4-2/h1,14-17,19,21-22H,4-13,18,20H2,2H3,(H,28,31)
InChIKeyCWDSLFLGSRBKHU-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.28
Rot. Bonds15

About undec-10-ynyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate

undec-10-ynyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate (PubChem CID 46916566) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is undec-10-ynyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameundec-10-ynyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate
PubChem CID46916566
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Nameundec-10-ynyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate
SMILESC#CCCCCCCCCCOC(=O)c1ccn(-c2cccc(OC(=O)NCCCC)c2)c1
InChIInChI=1S/C27H36N2O4/c1-3-5-7-8-9-10-11-12-13-20-32-26(30)23-17-19-29(22-23)24-15-14-16-25(21-24)33-27(31)28-18-6-4-2/h1,14-17,19,21-22H,4-13,18,20H2,2H3,(H,28,31)
InChIKeyCWDSLFLGSRBKHU-UHFFFAOYSA-N
XLogP6.28
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of undec-10-ynyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate?
The IUPAC name of undec-10-ynyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate (CID 46916566) is undec-10-ynyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate.
What is the SMILES notation for undec-10-ynyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate?
The canonical SMILES for undec-10-ynyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate is C#CCCCCCCCCCOC(=O)c1ccn(-c2cccc(OC(=O)NCCCC)c2)c1.
What is the InChIKey of undec-10-ynyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate?
The InChIKey is CWDSLFLGSRBKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-3-5-7-8-9-10-11-12-13-20-32-26(30)23-17-19-29(22-23)24-15-14-16-25(21-24)33-27(31)28-18-6-4-2/h1,14-17,19,21-22H,4-13,18,20H2,2H3,(H,28,31).
What are the key properties of undec-10-ynyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate?
undec-10-ynyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 6.28, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for undec-10-ynyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate is sourced from PubChem (CID 46916566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).