[4-methoxy-2-(4-nonanoyl-1-benzofuran-2-yl)phenyl] pyrrolidine-1-carboxylate

C29H35NO5 — CID 175670506

IUPAC[4-methoxy-2-(4-nonanoyl-1-benzofuran-2-yl)phenyl] pyrrolidine-1-carboxylate
SMILESCCCCCCCCC(=O)c1cccc2oc(-c3cc(OC)ccc3OC(=O)N3CCCC3)cc12
InChIInChI=1S/C29H35NO5/c1-3-4-5-6-7-8-13-25(31)22-12-11-14-26-23(22)20-28(34-26)24-19-21(33-2)15-16-27(24)35-29(32)30-17-9-10-18-30/h11-12,14-16,19-20H,3-10,13,17-18H2,1-2H3
InChIKeyXFBJUMZGUOUWSC-UHFFFAOYSA-N
MW477.60 g/mol
LogP7.64
Rot. Bonds11

About [4-methoxy-2-(4-nonanoyl-1-benzofuran-2-yl)phenyl] pyrrolidine-1-carboxylate

[4-methoxy-2-(4-nonanoyl-1-benzofuran-2-yl)phenyl] pyrrolidine-1-carboxylate (PubChem CID 175670506) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is [4-methoxy-2-(4-nonanoyl-1-benzofuran-2-yl)phenyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-methoxy-2-(4-nonanoyl-1-benzofuran-2-yl)phenyl] pyrrolidine-1-carboxylate
PubChem CID175670506
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name[4-methoxy-2-(4-nonanoyl-1-benzofuran-2-yl)phenyl] pyrrolidine-1-carboxylate
SMILESCCCCCCCCC(=O)c1cccc2oc(-c3cc(OC)ccc3OC(=O)N3CCCC3)cc12
InChIInChI=1S/C29H35NO5/c1-3-4-5-6-7-8-13-25(31)22-12-11-14-26-23(22)20-28(34-26)24-19-21(33-2)15-16-27(24)35-29(32)30-17-9-10-18-30/h11-12,14-16,19-20H,3-10,13,17-18H2,1-2H3
InChIKeyXFBJUMZGUOUWSC-UHFFFAOYSA-N
XLogP7.64
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 57.64
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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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(4-nonanoyl-1-benzofuran-2-yl)phenyl] pyrrolidine-1-carboxylate?
The IUPAC name of [4-methoxy-2-(4-nonanoyl-1-benzofuran-2-yl)phenyl] pyrrolidine-1-carboxylate (CID 175670506) is [4-methoxy-2-(4-nonanoyl-1-benzofuran-2-yl)phenyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-methoxy-2-(4-nonanoyl-1-benzofuran-2-yl)phenyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [4-methoxy-2-(4-nonanoyl-1-benzofuran-2-yl)phenyl] pyrrolidine-1-carboxylate is CCCCCCCCC(=O)c1cccc2oc(-c3cc(OC)ccc3OC(=O)N3CCCC3)cc12.
What is the InChIKey of [4-methoxy-2-(4-nonanoyl-1-benzofuran-2-yl)phenyl] pyrrolidine-1-carboxylate?
The InChIKey is XFBJUMZGUOUWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO5/c1-3-4-5-6-7-8-13-25(31)22-12-11-14-26-23(22)20-28(34-26)24-19-21(33-2)15-16-27(24)35-29(32)30-17-9-10-18-30/h11-12,14-16,19-20H,3-10,13,17-18H2,1-2H3.
What are the key properties of [4-methoxy-2-(4-nonanoyl-1-benzofuran-2-yl)phenyl] pyrrolidine-1-carboxylate?
[4-methoxy-2-(4-nonanoyl-1-benzofuran-2-yl)phenyl] pyrrolidine-1-carboxylate has a molecular weight of 477.60 g/mol, XLogP of 7.64, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(4-nonanoyl-1-benzofuran-2-yl)phenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 175670506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).