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

C26H37NO4 — CID 12992901

IUPACtert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylate
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2ccc(C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C26H37NO4/c1-5-6-7-8-9-10-11-21-12-14-24(15-13-21)30-20-23(28)19-27-17-16-22(18-27)25(29)31-26(2,3)4/h12-18H,5-11,19-20H2,1-4H3
InChIKeyULAACVKKTXFYPE-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.99
Rot. Bonds13

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

tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylate (PubChem CID 12992901) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylate
PubChem CID12992901
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Nametert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylate
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2ccc(C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C26H37NO4/c1-5-6-7-8-9-10-11-21-12-14-24(15-13-21)30-20-23(28)19-27-17-16-22(18-27)25(29)31-26(2,3)4/h12-18H,5-11,19-20H2,1-4H3
InChIKeyULAACVKKTXFYPE-UHFFFAOYSA-N
XLogP5.99
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.99
H-Bond Donors ≤ 50
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-octylphenoxy)-2-oxopropyl]indole-5-carboxylate
CID 12992907
1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one
CID 134139447
2-(4-nonylphenoxy)acetamide
CID 54388059
3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid
CID 68841315
2-(4-octylphenoxy)acetic acid
CID 27145
4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid
CID 91806985
2-(4-hexylphenoxy)acetyl chloride
CID 86712364
tert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate
CID 12992896
1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one
CID 134150981
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256
1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylic acid
CID 11502687
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylate?
The IUPAC name of tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylate (CID 12992901) is tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylate is CCCCCCCCc1ccc(OCC(=O)Cn2ccc(C(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylate?
The InChIKey is ULAACVKKTXFYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4/c1-5-6-7-8-9-10-11-21-12-14-24(15-13-21)30-20-23(28)19-27-17-16-22(18-27)25(29)31-26(2,3)4/h12-18H,5-11,19-20H2,1-4H3.
What are the key properties of tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylate?
tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylate has a molecular weight of 427.59 g/mol, XLogP of 5.99, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylate is sourced from PubChem (CID 12992901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).