tert-butyl 4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-prop-2-enoxypiperidine-1-carboxylate

C28H36ClNO5 — CID 68501175

IUPACtert-butyl 4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-prop-2-enoxypiperidine-1-carboxylate
SMILESC=CCOC1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCCOc2ccccc2Cl)cc1
InChIInChI=1S/C28H36ClNO5/c1-5-17-33-26-20-30(27(31)35-28(2,3)4)16-15-23(26)21-11-13-22(14-12-21)32-18-8-19-34-25-10-7-6-9-24(25)29/h5-7,9-14,23,26H,1,8,15-20H2,2-4H3
InChIKeyIWGBEKVQXOZKKW-UHFFFAOYSA-N
MW502.05 g/mol
LogP6.48
Rot. Bonds10

About tert-butyl 4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-prop-2-enoxypiperidine-1-carboxylate

tert-butyl 4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-prop-2-enoxypiperidine-1-carboxylate (PubChem CID 68501175) has the molecular formula C28H36ClNO5 and a molecular weight of 502.05 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-prop-2-enoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-prop-2-enoxypiperidine-1-carboxylate
PubChem CID68501175
Molecular FormulaC28H36ClNO5
Molecular Weight502.05 g/mol
Exact Mass501.23
IUPAC Nametert-butyl 4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-prop-2-enoxypiperidine-1-carboxylate
SMILESC=CCOC1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCCOc2ccccc2Cl)cc1
InChIInChI=1S/C28H36ClNO5/c1-5-17-33-26-20-30(27(31)35-28(2,3)4)16-15-23(26)21-11-13-22(14-12-21)32-18-8-19-34-25-10-7-6-9-24(25)29/h5-7,9-14,23,26H,1,8,15-20H2,2-4H3
InChIKeyIWGBEKVQXOZKKW-UHFFFAOYSA-N
XLogP6.48
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.05
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[2-(hydroxymethyl)phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 68501214
tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 54514912
tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[2-(3-methylsulfonylpropyl)phenoxy]ethoxy]piperidine-1-carboxylate
CID 68503699
tert-butyl (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-hydroxypiperidine-1-carboxylate
CID 57315555
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate
CID 91322053
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
CID 86604489
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate
CID 118221140
tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(1-methylbenzimidazol-4-yl)methoxy]piperidine-1-carboxylate
CID 68505774
tert-butyl 3-[2-[2-(2-acetamidoethyl)phenoxy]ethoxy]-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 68503954
tert-butyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidine-1-carboxylate
CID 68505109

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-prop-2-enoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-prop-2-enoxypiperidine-1-carboxylate (CID 68501175) is tert-butyl 4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-prop-2-enoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-prop-2-enoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-prop-2-enoxypiperidine-1-carboxylate is C=CCOC1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCCOc2ccccc2Cl)cc1.
What is the InChIKey of tert-butyl 4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-prop-2-enoxypiperidine-1-carboxylate?
The InChIKey is IWGBEKVQXOZKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClNO5/c1-5-17-33-26-20-30(27(31)35-28(2,3)4)16-15-23(26)21-11-13-22(14-12-21)32-18-8-19-34-25-10-7-6-9-24(25)29/h5-7,9-14,23,26H,1,8,15-20H2,2-4H3.
What are the key properties of tert-butyl 4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-prop-2-enoxypiperidine-1-carboxylate?
tert-butyl 4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-prop-2-enoxypiperidine-1-carboxylate has a molecular weight of 502.05 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-prop-2-enoxypiperidine-1-carboxylate is sourced from PubChem (CID 68501175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).