4-(4-methoxyphenyl)butyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

C28H35NO8 — CID 21258256

IUPAC4-(4-methoxyphenyl)butyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILESCOc1ccc(CCCCOC(=O)C2CCCCN2C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C28H35NO8/c1-33-21-13-11-19(12-14-21)9-6-8-16-37-28(32)22-10-5-7-15-29(22)27(31)25(30)20-17-23(34-2)26(36-4)24(18-20)35-3/h11-14,17-18,22H,5-10,15-16H2,1-4H3
InChIKeyNWSGIROGLYHFFP-UHFFFAOYSA-N
MW513.59 g/mol
LogP3.85
Rot. Bonds12

About 4-(4-methoxyphenyl)butyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

4-(4-methoxyphenyl)butyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (PubChem CID 21258256) has the molecular formula C28H35NO8 and a molecular weight of 513.59 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)butyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name4-(4-methoxyphenyl)butyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
PubChem CID21258256
Molecular FormulaC28H35NO8
Molecular Weight513.59 g/mol
Exact Mass513.24
IUPAC Name4-(4-methoxyphenyl)butyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILESCOc1ccc(CCCCOC(=O)C2CCCCN2C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C28H35NO8/c1-33-21-13-11-19(12-14-21)9-6-8-16-37-28(32)22-10-5-7-15-29(22)27(31)25(30)20-17-23(34-2)26(36-4)24(18-20)35-3/h11-14,17-18,22H,5-10,15-16H2,1-4H3
InChIKeyNWSGIROGLYHFFP-UHFFFAOYSA-N
XLogP3.85
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)butyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The IUPAC name of 4-(4-methoxyphenyl)butyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (CID 21258256) is 4-(4-methoxyphenyl)butyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.
What is the SMILES notation for 4-(4-methoxyphenyl)butyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The canonical SMILES for 4-(4-methoxyphenyl)butyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is COc1ccc(CCCCOC(=O)C2CCCCN2C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)butyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The InChIKey is NWSGIROGLYHFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO8/c1-33-21-13-11-19(12-14-21)9-6-8-16-37-28(32)22-10-5-7-15-29(22)27(31)25(30)20-17-23(34-2)26(36-4)24(18-20)35-3/h11-14,17-18,22H,5-10,15-16H2,1-4H3.
What are the key properties of 4-(4-methoxyphenyl)butyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
4-(4-methoxyphenyl)butyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate has a molecular weight of 513.59 g/mol, XLogP of 3.85, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)butyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 21258256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).