6-phenylhexyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate

C28H34N2O4 — CID 46916565

IUPAC6-phenylhexyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate
SMILESCCCCNC(=O)Oc1cccc(-n2ccc(C(=O)OCCCCCCc3ccccc3)c2)c1
InChIInChI=1S/C28H34N2O4/c1-2-3-18-29-28(32)34-26-16-11-15-25(21-26)30-19-17-24(22-30)27(31)33-20-10-5-4-7-12-23-13-8-6-9-14-23/h6,8-9,11,13-17,19,21-22H,2-5,7,10,12,18,20H2,1H3,(H,29,32)
InChIKeyYRAWANSXCSWCST-UHFFFAOYSA-N
MW462.59 g/mol
LogP6.33
Rot. Bonds13

About 6-phenylhexyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate

6-phenylhexyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate (PubChem CID 46916565) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 6-phenylhexyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Name6-phenylhexyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate
PubChem CID46916565
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name6-phenylhexyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate
SMILESCCCCNC(=O)Oc1cccc(-n2ccc(C(=O)OCCCCCCc3ccccc3)c2)c1
InChIInChI=1S/C28H34N2O4/c1-2-3-18-29-28(32)34-26-16-11-15-25(21-26)30-19-17-24(22-30)27(31)33-20-10-5-4-7-12-23-13-8-6-9-14-23/h6,8-9,11,13-17,19,21-22H,2-5,7,10,12,18,20H2,1H3,(H,29,32)
InChIKeyYRAWANSXCSWCST-UHFFFAOYSA-N
XLogP6.33
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-phenylhexyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate?
The IUPAC name of 6-phenylhexyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate (CID 46916565) is 6-phenylhexyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate.
What is the SMILES notation for 6-phenylhexyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate?
The canonical SMILES for 6-phenylhexyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate is CCCCNC(=O)Oc1cccc(-n2ccc(C(=O)OCCCCCCc3ccccc3)c2)c1.
What is the InChIKey of 6-phenylhexyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate?
The InChIKey is YRAWANSXCSWCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-2-3-18-29-28(32)34-26-16-11-15-25(21-26)30-19-17-24(22-30)27(31)33-20-10-5-4-7-12-23-13-8-6-9-14-23/h6,8-9,11,13-17,19,21-22H,2-5,7,10,12,18,20H2,1H3,(H,29,32).
What are the key properties of 6-phenylhexyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate?
6-phenylhexyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 6.33, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylhexyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate is sourced from PubChem (CID 46916565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).