tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]cyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate

C32H39NO6 — CID 167167288

IUPACtert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]cyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(OCC3=CCC(OC4CCN(C(=O)OC(C)(C)C)CC4)C=C3)cc2)cc1
InChIInChI=1S/C32H39NO6/c1-5-36-30(34)26-10-8-24(9-11-26)25-12-16-27(17-13-25)37-22-23-6-14-28(15-7-23)38-29-18-20-33(21-19-29)31(35)39-32(2,3)4/h6-14,16-17,28-29H,5,15,18-22H2,1-4H3
InChIKeyIAOPBFSDEOGFTO-UHFFFAOYSA-N
MW533.67 g/mol
LogP6.58
Rot. Bonds8

About tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]cyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]cyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate (PubChem CID 167167288) has the molecular formula C32H39NO6 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]cyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]cyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate
PubChem CID167167288
Molecular FormulaC32H39NO6
Molecular Weight533.67 g/mol
Exact Mass533.28
IUPAC Nametert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]cyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(OCC3=CCC(OC4CCN(C(=O)OC(C)(C)C)CC4)C=C3)cc2)cc1
InChIInChI=1S/C32H39NO6/c1-5-36-30(34)26-10-8-24(9-11-26)25-12-16-27(17-13-25)37-22-23-6-14-28(15-7-23)38-29-18-20-33(21-19-29)31(35)39-32(2,3)4/h6-14,16-17,28-29H,5,15,18-22H2,1-4H3
InChIKeyIAOPBFSDEOGFTO-UHFFFAOYSA-N
XLogP6.58
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]cyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]cyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate (CID 167167288) is tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]cyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]cyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]cyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate is CCOC(=O)c1ccc(-c2ccc(OCC3=CCC(OC4CCN(C(=O)OC(C)(C)C)CC4)C=C3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]cyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate?
The InChIKey is IAOPBFSDEOGFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO6/c1-5-36-30(34)26-10-8-24(9-11-26)25-12-16-27(17-13-25)37-22-23-6-14-28(15-7-23)38-29-18-20-33(21-19-29)31(35)39-32(2,3)4/h6-14,16-17,28-29H,5,15,18-22H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]cyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]cyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate has a molecular weight of 533.67 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]cyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 167167288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).