tert-butyl 4-[4-(3-methoxypropoxy)-2-[2-tri(propan-2-yl)silyloxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C31H53NO5Si — CID 66844848

IUPACtert-butyl 4-[4-(3-methoxypropoxy)-2-[2-tri(propan-2-yl)silyloxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCCCOc1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(CCO[Si](C(C)C)(C(C)C)C(C)C)c1
InChIInChI=1S/C31H53NO5Si/c1-23(2)38(24(3)4,25(5)6)36-21-16-27-22-28(35-20-11-19-34-10)12-13-29(27)26-14-17-32(18-15-26)30(33)37-31(7,8)9/h12-14,22-25H,11,15-21H2,1-10H3
InChIKeyHHXRSVWNDGBWED-UHFFFAOYSA-N
MW547.85 g/mol
LogP7.86
Rot. Bonds13

About tert-butyl 4-[4-(3-methoxypropoxy)-2-[2-tri(propan-2-yl)silyloxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-(3-methoxypropoxy)-2-[2-tri(propan-2-yl)silyloxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 66844848) has the molecular formula C31H53NO5Si and a molecular weight of 547.85 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-methoxypropoxy)-2-[2-tri(propan-2-yl)silyloxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-methoxypropoxy)-2-[2-tri(propan-2-yl)silyloxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID66844848
Molecular FormulaC31H53NO5Si
Molecular Weight547.85 g/mol
Exact Mass547.37
IUPAC Nametert-butyl 4-[4-(3-methoxypropoxy)-2-[2-tri(propan-2-yl)silyloxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCCCOc1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(CCO[Si](C(C)C)(C(C)C)C(C)C)c1
InChIInChI=1S/C31H53NO5Si/c1-23(2)38(24(3)4,25(5)6)36-21-16-27-22-28(35-20-11-19-34-10)12-13-29(27)26-14-17-32(18-15-26)30(33)37-31(7,8)9/h12-14,22-25H,11,15-21H2,1-10H3
InChIKeyHHXRSVWNDGBWED-UHFFFAOYSA-N
XLogP7.86
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.85
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-methoxypropoxy)-2-[2-tri(propan-2-yl)silyloxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-methoxypropoxy)-2-[2-tri(propan-2-yl)silyloxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 66844848) is tert-butyl 4-[4-(3-methoxypropoxy)-2-[2-tri(propan-2-yl)silyloxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-methoxypropoxy)-2-[2-tri(propan-2-yl)silyloxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-methoxypropoxy)-2-[2-tri(propan-2-yl)silyloxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COCCCOc1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(CCO[Si](C(C)C)(C(C)C)C(C)C)c1.
What is the InChIKey of tert-butyl 4-[4-(3-methoxypropoxy)-2-[2-tri(propan-2-yl)silyloxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HHXRSVWNDGBWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53NO5Si/c1-23(2)38(24(3)4,25(5)6)36-21-16-27-22-28(35-20-11-19-34-10)12-13-29(27)26-14-17-32(18-15-26)30(33)37-31(7,8)9/h12-14,22-25H,11,15-21H2,1-10H3.
What are the key properties of tert-butyl 4-[4-(3-methoxypropoxy)-2-[2-tri(propan-2-yl)silyloxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-(3-methoxypropoxy)-2-[2-tri(propan-2-yl)silyloxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 547.85 g/mol, XLogP of 7.86, 13 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-methoxypropoxy)-2-[2-tri(propan-2-yl)silyloxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 66844848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).