but-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate

C29H41NO4 — CID 127039937

IUPACbut-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate
SMILESC#CC(C)OC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC
InChIInChI=1S/C29H41NO4/c1-10-21(6)34-27(32)23-15-17-25(30(23)13-4)29(11-2,12-3)22-14-16-24(20(5)18-22)33-19-26(31)28(7,8)9/h1,14-18,21,26,31H,11-13,19H2,2-9H3
InChIKeyGOLNVBLQDIWRSG-UHFFFAOYSA-N
MW467.65 g/mol
LogP5.89
Rot. Bonds10

About but-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate

but-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate (PubChem CID 127039937) has the molecular formula C29H41NO4 and a molecular weight of 467.65 g/mol. Its IUPAC name is but-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebut-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate
PubChem CID127039937
Molecular FormulaC29H41NO4
Molecular Weight467.65 g/mol
Exact Mass467.30
IUPAC Namebut-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate
SMILESC#CC(C)OC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC
InChIInChI=1S/C29H41NO4/c1-10-21(6)34-27(32)23-15-17-25(30(23)13-4)29(11-2,12-3)22-14-16-24(20(5)18-22)33-19-26(31)28(7,8)9/h1,14-18,21,26,31H,11-13,19H2,2-9H3
InChIKeyGOLNVBLQDIWRSG-UHFFFAOYSA-N
XLogP5.89
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze but-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of but-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate?
The IUPAC name of but-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate (CID 127039937) is but-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate.
What is the SMILES notation for but-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate?
The canonical SMILES for but-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate is C#CC(C)OC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC.
What is the InChIKey of but-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate?
The InChIKey is GOLNVBLQDIWRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO4/c1-10-21(6)34-27(32)23-15-17-25(30(23)13-4)29(11-2,12-3)22-14-16-24(20(5)18-22)33-19-26(31)28(7,8)9/h1,14-18,21,26,31H,11-13,19H2,2-9H3.
What are the key properties of but-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate?
but-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate has a molecular weight of 467.65 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 127039937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).