tert-butyl 5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-2-carboxylate

C30H41NO6 — CID 19957426

IUPACtert-butyl 5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-2-carboxylate
SMILESCOc1ccc(/C=C/CCCCOc2ccc(C(=O)OC(C)(C)C)nc2CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H41NO6/c1-29(2,3)36-27(32)20-18-24-26(19-17-25(31-24)28(33)37-30(4,5)6)35-21-11-9-8-10-12-22-13-15-23(34-7)16-14-22/h10,12-17,19H,8-9,11,18,20-21H2,1-7H3/b12-10+
InChIKeyDBIIICAXWLBZSX-ZRDIBKRKSA-N
MW511.66 g/mol
LogP6.58
Rot. Bonds12

About tert-butyl 5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-2-carboxylate

tert-butyl 5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-2-carboxylate (PubChem CID 19957426) has the molecular formula C30H41NO6 and a molecular weight of 511.66 g/mol. Its IUPAC name is tert-butyl 5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-2-carboxylate
PubChem CID19957426
Molecular FormulaC30H41NO6
Molecular Weight511.66 g/mol
Exact Mass511.29
IUPAC Nametert-butyl 5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-2-carboxylate
SMILESCOc1ccc(/C=C/CCCCOc2ccc(C(=O)OC(C)(C)C)nc2CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H41NO6/c1-29(2,3)36-27(32)20-18-24-26(19-17-25(31-24)28(33)37-30(4,5)6)35-21-11-9-8-10-12-22-13-15-23(34-7)16-14-22/h10,12-17,19H,8-9,11,18,20-21H2,1-7H3/b12-10+
InChIKeyDBIIICAXWLBZSX-ZRDIBKRKSA-N
XLogP6.58
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-2-carboxylate (CID 19957426) is tert-butyl 5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-2-carboxylate is COc1ccc(/C=C/CCCCOc2ccc(C(=O)OC(C)(C)C)nc2CCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-2-carboxylate?
The InChIKey is DBIIICAXWLBZSX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C30H41NO6/c1-29(2,3)36-27(32)20-18-24-26(19-17-25(31-24)28(33)37-30(4,5)6)35-21-11-9-8-10-12-22-13-15-23(34-7)16-14-22/h10,12-17,19H,8-9,11,18,20-21H2,1-7H3/b12-10+.
What are the key properties of tert-butyl 5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-2-carboxylate?
tert-butyl 5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-2-carboxylate has a molecular weight of 511.66 g/mol, XLogP of 6.58, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-2-carboxylate is sourced from PubChem (CID 19957426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).