tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate

C40H45Cl2NO6 — CID 76635115

IUPACtert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccc(Cl)cc2)C(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2ccc(Cl)cc2)C1
InChIInChI=1S/C40H45Cl2NO6/c1-40(2,3)49-39(44)43-24-36(47-27-30-10-16-33(41)17-11-30)38(37(25-43)48-28-31-12-18-34(42)19-13-31)32-14-20-35(21-15-32)46-23-7-22-45-26-29-8-5-4-6-9-29/h4-6,8-21,36-38H,7,22-28H2,1-3H3
InChIKeyQVBGHGVHQJWHDB-UHFFFAOYSA-N
MW706.71 g/mol
LogP9.48
Rot. Bonds14

About tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate

tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate (PubChem CID 76635115) has the molecular formula C40H45Cl2NO6 and a molecular weight of 706.71 g/mol. Its IUPAC name is tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
PubChem CID76635115
Molecular FormulaC40H45Cl2NO6
Molecular Weight706.71 g/mol
Exact Mass705.26
IUPAC Nametert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccc(Cl)cc2)C(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2ccc(Cl)cc2)C1
InChIInChI=1S/C40H45Cl2NO6/c1-40(2,3)49-39(44)43-24-36(47-27-30-10-16-33(41)17-11-30)38(37(25-43)48-28-31-12-18-34(42)19-13-31)32-14-20-35(21-15-32)46-23-7-22-45-26-29-8-5-4-6-9-29/h4-6,8-21,36-38H,7,22-28H2,1-3H3
InChIKeyQVBGHGVHQJWHDB-UHFFFAOYSA-N
XLogP9.48
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.71
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 54514912
3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128250
tert-butyl (3R,5S)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(pyridin-4-ylmethoxy)piperidine-1-carboxylate
CID 57120380
tert-butyl 3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 139787562
tert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 139787549
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128293
3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22127304
3-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-[(4-propan-2-ylphenyl)methoxy]piperidine-1-carboxylate
CID 22126688
tert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate
CID 66974099
tert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 54253597
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22127405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate (CID 76635115) is tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCc2ccc(Cl)cc2)C(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
The InChIKey is QVBGHGVHQJWHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45Cl2NO6/c1-40(2,3)49-39(44)43-24-36(47-27-30-10-16-33(41)17-11-30)38(37(25-43)48-28-31-12-18-34(42)19-13-31)32-14-20-35(21-15-32)46-23-7-22-45-26-29-8-5-4-6-9-29/h4-6,8-21,36-38H,7,22-28H2,1-3H3.
What are the key properties of tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 706.71 g/mol, XLogP of 9.48, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 76635115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).