tert-butyl 4-[2-ethyl-4-[(E)-(7-methoxy-2,3-dihydroinden-1-ylidene)methyl]phenyl]piperidine-1-carboxylate

C29H37NO3 — CID 137388218

IUPACtert-butyl 4-[2-ethyl-4-[(E)-(7-methoxy-2,3-dihydroinden-1-ylidene)methyl]phenyl]piperidine-1-carboxylate
SMILESCCc1cc(/C=C2\CCc3cccc(OC)c32)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H37NO3/c1-6-21-18-20(19-24-12-11-23-8-7-9-26(32-5)27(23)24)10-13-25(21)22-14-16-30(17-15-22)28(31)33-29(2,3)4/h7-10,13,18-19,22H,6,11-12,14-17H2,1-5H3/b24-19+
InChIKeyQAEYNJFNCXZMEW-LYBHJNIJSA-N
MW447.62 g/mol
LogP6.86
Rot. Bonds4

About tert-butyl 4-[2-ethyl-4-[(E)-(7-methoxy-2,3-dihydroinden-1-ylidene)methyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[2-ethyl-4-[(E)-(7-methoxy-2,3-dihydroinden-1-ylidene)methyl]phenyl]piperidine-1-carboxylate (PubChem CID 137388218) has the molecular formula C29H37NO3 and a molecular weight of 447.62 g/mol. Its IUPAC name is tert-butyl 4-[2-ethyl-4-[(E)-(7-methoxy-2,3-dihydroinden-1-ylidene)methyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-ethyl-4-[(E)-(7-methoxy-2,3-dihydroinden-1-ylidene)methyl]phenyl]piperidine-1-carboxylate
PubChem CID137388218
Molecular FormulaC29H37NO3
Molecular Weight447.62 g/mol
Exact Mass447.28
IUPAC Nametert-butyl 4-[2-ethyl-4-[(E)-(7-methoxy-2,3-dihydroinden-1-ylidene)methyl]phenyl]piperidine-1-carboxylate
SMILESCCc1cc(/C=C2\CCc3cccc(OC)c32)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H37NO3/c1-6-21-18-20(19-24-12-11-23-8-7-9-26(32-5)27(23)24)10-13-25(21)22-14-16-30(17-15-22)28(31)33-29(2,3)4/h7-10,13,18-19,22H,6,11-12,14-17H2,1-5H3/b24-19+
InChIKeyQAEYNJFNCXZMEW-LYBHJNIJSA-N
XLogP6.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-ethyl-4-[(E)-(7-methoxy-2,3-dihydroinden-1-ylidene)methyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-ethyl-4-[(E)-(7-methoxy-2,3-dihydroinden-1-ylidene)methyl]phenyl]piperidine-1-carboxylate (CID 137388218) is tert-butyl 4-[2-ethyl-4-[(E)-(7-methoxy-2,3-dihydroinden-1-ylidene)methyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-ethyl-4-[(E)-(7-methoxy-2,3-dihydroinden-1-ylidene)methyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-ethyl-4-[(E)-(7-methoxy-2,3-dihydroinden-1-ylidene)methyl]phenyl]piperidine-1-carboxylate is CCc1cc(/C=C2\CCc3cccc(OC)c32)ccc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-ethyl-4-[(E)-(7-methoxy-2,3-dihydroinden-1-ylidene)methyl]phenyl]piperidine-1-carboxylate?
The InChIKey is QAEYNJFNCXZMEW-LYBHJNIJSA-N. The full InChI is InChI=1S/C29H37NO3/c1-6-21-18-20(19-24-12-11-23-8-7-9-26(32-5)27(23)24)10-13-25(21)22-14-16-30(17-15-22)28(31)33-29(2,3)4/h7-10,13,18-19,22H,6,11-12,14-17H2,1-5H3/b24-19+.
What are the key properties of tert-butyl 4-[2-ethyl-4-[(E)-(7-methoxy-2,3-dihydroinden-1-ylidene)methyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-ethyl-4-[(E)-(7-methoxy-2,3-dihydroinden-1-ylidene)methyl]phenyl]piperidine-1-carboxylate has a molecular weight of 447.62 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-ethyl-4-[(E)-(7-methoxy-2,3-dihydroinden-1-ylidene)methyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 137388218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).