2-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1H-pyrrole

C30H33NO3 — CID 67673894

IUPAC2-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1H-pyrrole
SMILESCCCCc1[nH]c(COCc2ccccc2)c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C30H33NO3/c1-2-3-19-27-29(33-21-25-15-9-5-10-16-25)30(34-22-26-17-11-6-12-18-26)28(31-27)23-32-20-24-13-7-4-8-14-24/h4-18,31H,2-3,19-23H2,1H3
InChIKeyKUTUEINDWPQXQP-UHFFFAOYSA-N
MW455.60 g/mol
LogP7.23
Rot. Bonds13

About 2-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1H-pyrrole

2-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1H-pyrrole (PubChem CID 67673894) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1H-pyrrole.

Molecular Properties

Compound Name2-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1H-pyrrole
PubChem CID67673894
Molecular FormulaC30H33NO3
Molecular Weight455.60 g/mol
Exact Mass455.25
IUPAC Name2-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1H-pyrrole
SMILESCCCCc1[nH]c(COCc2ccccc2)c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C30H33NO3/c1-2-3-19-27-29(33-21-25-15-9-5-10-16-25)30(34-22-26-17-11-6-12-18-26)28(31-27)23-32-20-24-13-7-4-8-14-24/h4-18,31H,2-3,19-23H2,1H3
InChIKeyKUTUEINDWPQXQP-UHFFFAOYSA-N
XLogP7.23
TPSA43.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1H-pyrrole?
The IUPAC name of 2-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1H-pyrrole (CID 67673894) is 2-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1H-pyrrole.
What is the SMILES notation for 2-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1H-pyrrole?
The canonical SMILES for 2-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1H-pyrrole is CCCCc1[nH]c(COCc2ccccc2)c(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of 2-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1H-pyrrole?
The InChIKey is KUTUEINDWPQXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO3/c1-2-3-19-27-29(33-21-25-15-9-5-10-16-25)30(34-22-26-17-11-6-12-18-26)28(31-27)23-32-20-24-13-7-4-8-14-24/h4-18,31H,2-3,19-23H2,1H3.
What are the key properties of 2-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1H-pyrrole?
2-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1H-pyrrole has a molecular weight of 455.60 g/mol, XLogP of 7.23, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1H-pyrrole is sourced from PubChem (CID 67673894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).