tert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate

C26H39NO4 — CID 12992896

IUPACtert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate
SMILESCCCCCCCCc1ccc(OCC(O)Cn2cccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H39NO4/c1-5-6-7-8-9-10-12-21-14-16-23(17-15-21)30-20-22(28)19-27-18-11-13-24(27)25(29)31-26(2,3)4/h11,13-18,22,28H,5-10,12,19-20H2,1-4H3
InChIKeyBBFNQCBYUZLXRW-UHFFFAOYSA-N
MW429.60 g/mol
LogP5.79
Rot. Bonds13

About tert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate

tert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate (PubChem CID 12992896) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is tert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate
PubChem CID12992896
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Nametert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate
SMILESCCCCCCCCc1ccc(OCC(O)Cn2cccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H39NO4/c1-5-6-7-8-9-10-12-21-14-16-23(17-15-21)30-20-22(28)19-27-18-11-13-24(27)25(29)31-26(2,3)4/h11,13-18,22,28H,5-10,12,19-20H2,1-4H3
InChIKeyBBFNQCBYUZLXRW-UHFFFAOYSA-N
XLogP5.79
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 55.79
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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Related Compounds

tert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate
CID 11663639
(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
CID 95907091
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylate
CID 12992901
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199
5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate
CID 11577843
1-(4-pentylphenoxy)propan-2-ol
CID 142276328
tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate
CID 12992907
tert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate
CID 70966463
1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-3-(4-octylphenoxy)propan-2-ol
CID 68605102
N-hexyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]acetamide
CID 23127035
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate (CID 12992896) is tert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate is CCCCCCCCc1ccc(OCC(O)Cn2cccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate?
The InChIKey is BBFNQCBYUZLXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO4/c1-5-6-7-8-9-10-12-21-14-16-23(17-15-21)30-20-22(28)19-27-18-11-13-24(27)25(29)31-26(2,3)4/h11,13-18,22,28H,5-10,12,19-20H2,1-4H3.
What are the key properties of tert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate?
tert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate has a molecular weight of 429.60 g/mol, XLogP of 5.79, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate is sourced from PubChem (CID 12992896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).