tert-butyl 4-[4-[4-(2-ethylphenoxy)butoxy]phenyl]-3-[4-methoxy-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butoxy]piperidine-1-carboxylate

C42H56N2O7 — CID 68501897

IUPACtert-butyl 4-[4-[4-(2-ethylphenoxy)butoxy]phenyl]-3-[4-methoxy-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butoxy]piperidine-1-carboxylate
SMILESCCc1ccccc1OCCCCOc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2OC(CCCOC)c2ccc3c(c2)NC(=O)CC3)cc1
InChIInChI=1S/C42H56N2O7/c1-6-30-12-7-8-13-37(30)49-27-10-9-26-48-34-20-17-31(18-21-34)35-23-24-44(41(46)51-42(2,3)4)29-39(35)50-38(14-11-25-47-5)33-16-15-32-19-22-40(45)43-36(32)28-33/h7-8,12-13,15-18,20-21,28,35,38-39H,6,9-11,14,19,22-27,29H2,1-5H3,(H,43,45)
InChIKeyDFLGFQBMQHEKFG-UHFFFAOYSA-N
MW700.92 g/mol
LogP8.65
Rot. Bonds16

About tert-butyl 4-[4-[4-(2-ethylphenoxy)butoxy]phenyl]-3-[4-methoxy-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[4-(2-ethylphenoxy)butoxy]phenyl]-3-[4-methoxy-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butoxy]piperidine-1-carboxylate (PubChem CID 68501897) has the molecular formula C42H56N2O7 and a molecular weight of 700.92 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(2-ethylphenoxy)butoxy]phenyl]-3-[4-methoxy-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(2-ethylphenoxy)butoxy]phenyl]-3-[4-methoxy-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butoxy]piperidine-1-carboxylate
PubChem CID68501897
Molecular FormulaC42H56N2O7
Molecular Weight700.92 g/mol
Exact Mass700.41
IUPAC Nametert-butyl 4-[4-[4-(2-ethylphenoxy)butoxy]phenyl]-3-[4-methoxy-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butoxy]piperidine-1-carboxylate
SMILESCCc1ccccc1OCCCCOc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2OC(CCCOC)c2ccc3c(c2)NC(=O)CC3)cc1
InChIInChI=1S/C42H56N2O7/c1-6-30-12-7-8-13-37(30)49-27-10-9-26-48-34-20-17-31(18-21-34)35-23-24-44(41(46)51-42(2,3)4)29-39(35)50-38(14-11-25-47-5)33-16-15-32-19-22-40(45)43-36(32)28-33/h7-8,12-13,15-18,20-21,28,35,38-39H,6,9-11,14,19,22-27,29H2,1-5H3,(H,43,45)
InChIKeyDFLGFQBMQHEKFG-UHFFFAOYSA-N
XLogP8.65
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.92
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(2-ethylphenoxy)butoxy]phenyl]-3-[4-methoxy-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(2-ethylphenoxy)butoxy]phenyl]-3-[4-methoxy-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butoxy]piperidine-1-carboxylate (CID 68501897) is tert-butyl 4-[4-[4-(2-ethylphenoxy)butoxy]phenyl]-3-[4-methoxy-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(2-ethylphenoxy)butoxy]phenyl]-3-[4-methoxy-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(2-ethylphenoxy)butoxy]phenyl]-3-[4-methoxy-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butoxy]piperidine-1-carboxylate is CCc1ccccc1OCCCCOc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2OC(CCCOC)c2ccc3c(c2)NC(=O)CC3)cc1.
What is the InChIKey of tert-butyl 4-[4-[4-(2-ethylphenoxy)butoxy]phenyl]-3-[4-methoxy-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butoxy]piperidine-1-carboxylate?
The InChIKey is DFLGFQBMQHEKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N2O7/c1-6-30-12-7-8-13-37(30)49-27-10-9-26-48-34-20-17-31(18-21-34)35-23-24-44(41(46)51-42(2,3)4)29-39(35)50-38(14-11-25-47-5)33-16-15-32-19-22-40(45)43-36(32)28-33/h7-8,12-13,15-18,20-21,28,35,38-39H,6,9-11,14,19,22-27,29H2,1-5H3,(H,43,45).
What are the key properties of tert-butyl 4-[4-[4-(2-ethylphenoxy)butoxy]phenyl]-3-[4-methoxy-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-(2-ethylphenoxy)butoxy]phenyl]-3-[4-methoxy-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butoxy]piperidine-1-carboxylate has a molecular weight of 700.92 g/mol, XLogP of 8.65, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(2-ethylphenoxy)butoxy]phenyl]-3-[4-methoxy-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68501897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).