(3,4,5-tris-decoxyphenyl)methyl pyridine-4-carboxylate

C43H71NO5 — CID 101073460

IUPAC(3,4,5-tris-decoxyphenyl)methyl pyridine-4-carboxylate
SMILESCCCCCCCCCCOc1cc(COC(=O)c2ccncc2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C43H71NO5/c1-4-7-10-13-16-19-22-25-32-46-40-35-38(37-49-43(45)39-28-30-44-31-29-39)36-41(47-33-26-23-20-17-14-11-8-5-2)42(40)48-34-27-24-21-18-15-12-9-6-3/h28-31,35-36H,4-27,32-34,37H2,1-3H3
InChIKeyHVBGRCSRUIFDDH-UHFFFAOYSA-N
MW682.04 g/mol
LogP13.00
Rot. Bonds33

About (3,4,5-tris-decoxyphenyl)methyl pyridine-4-carboxylate

(3,4,5-tris-decoxyphenyl)methyl pyridine-4-carboxylate (PubChem CID 101073460) has the molecular formula C43H71NO5 and a molecular weight of 682.04 g/mol. Its IUPAC name is (3,4,5-tris-decoxyphenyl)methyl pyridine-4-carboxylate.

Molecular Properties

Compound Name(3,4,5-tris-decoxyphenyl)methyl pyridine-4-carboxylate
PubChem CID101073460
Molecular FormulaC43H71NO5
Molecular Weight682.04 g/mol
Exact Mass681.53
IUPAC Name(3,4,5-tris-decoxyphenyl)methyl pyridine-4-carboxylate
SMILESCCCCCCCCCCOc1cc(COC(=O)c2ccncc2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C43H71NO5/c1-4-7-10-13-16-19-22-25-32-46-40-35-38(37-49-43(45)39-28-30-44-31-29-39)36-41(47-33-26-23-20-17-14-11-8-5-2)42(40)48-34-27-24-21-18-15-12-9-6-3/h28-31,35-36H,4-27,32-34,37H2,1-3H3
InChIKeyHVBGRCSRUIFDDH-UHFFFAOYSA-N
XLogP13.00
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.04
LogP ≤ 513.00
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

N'-[(E)-(3,4,5-trimethoxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 6321940
3-Methoxy-4-(pyridin-4-ylmethoxy)benzaldehyde
CID 759793
1-(2-Fluorobenzyl)-4-(((6-methoxycoumarin-7-yl)oxy)methyl)pyridinium bromide (6k)
CID 118988684
1-(3-Fluorobenzyl)-4-(((6-methoxycoumarin-7-yl)oxy)methyl)pyridinium bromide (6l)
CID 118988685
1-(2,3-Difluorobenzyl)-4-(((6-methoxycoumarin-7-yl)oxy)methyl)pyridinium bromide (6n)
CID 118988687
1-(2,6-Difluorobenzyl)-4-(((6-methoxycoumarin-7-yl)oxy)methyl)pyridinium bromide (6o)
CID 118988688
[2-(3,4-Dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2106027
[4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] pyridine-4-carboxylate
CID 2325697
[2-Oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate
CID 2362683
[2-[2-(3,4-Diethoxyphenyl)ethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 2477265
1-(Pyridin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5926900
CYP1A1 inhibitor 8a
CID 10379988

Frequently Asked Questions

What is the IUPAC name of (3,4,5-tris-decoxyphenyl)methyl pyridine-4-carboxylate?
The IUPAC name of (3,4,5-tris-decoxyphenyl)methyl pyridine-4-carboxylate (CID 101073460) is (3,4,5-tris-decoxyphenyl)methyl pyridine-4-carboxylate.
What is the SMILES notation for (3,4,5-tris-decoxyphenyl)methyl pyridine-4-carboxylate?
The canonical SMILES for (3,4,5-tris-decoxyphenyl)methyl pyridine-4-carboxylate is CCCCCCCCCCOc1cc(COC(=O)c2ccncc2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC.
What is the InChIKey of (3,4,5-tris-decoxyphenyl)methyl pyridine-4-carboxylate?
The InChIKey is HVBGRCSRUIFDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H71NO5/c1-4-7-10-13-16-19-22-25-32-46-40-35-38(37-49-43(45)39-28-30-44-31-29-39)36-41(47-33-26-23-20-17-14-11-8-5-2)42(40)48-34-27-24-21-18-15-12-9-6-3/h28-31,35-36H,4-27,32-34,37H2,1-3H3.
What are the key properties of (3,4,5-tris-decoxyphenyl)methyl pyridine-4-carboxylate?
(3,4,5-tris-decoxyphenyl)methyl pyridine-4-carboxylate has a molecular weight of 682.04 g/mol, XLogP of 13.00, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-tris-decoxyphenyl)methyl pyridine-4-carboxylate is sourced from PubChem (CID 101073460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).