5-bromo-2-(2-methoxy-4-propylphenoxy)pyridine;but-3-yn-1-ol;4-[6-(2-methoxy-4-propylphenoxy)-3-pyridinyl]but-3-yn-1-ol

C38H43BrN2O6 — CID 159473712

IUPAC5-bromo-2-(2-methoxy-4-propylphenoxy)pyridine;but-3-yn-1-ol;4-[6-(2-methoxy-4-propylphenoxy)-3-pyridinyl]but-3-yn-1-ol
SMILESC#CCCO.CCCc1ccc(Oc2ccc(Br)cn2)c(OC)c1.CCCc1ccc(Oc2ccc(C#CCCO)cn2)c(OC)c1
InChIInChI=1S/C19H21NO3.C15H16BrNO2.C4H6O/c1-3-6-15-8-10-17(18(13-15)22-2)23-19-11-9-16(14-20-19)7-4-5-12-21;1-3-4-11-5-7-13(14(9-11)18-2)19-15-8-6-12(16)10-17-15;1-2-3-4-5/h8-11,13-14,21H,3,5-6,12H2,1-2H3;5-10H,3-4H2,1-2H3;1,5H,3-4H2
InChIKeyLWCPNBZAONCYCL-UHFFFAOYSA-N
MW703.67 g/mol
LogP8.17
Rot. Bonds12

About 5-bromo-2-(2-methoxy-4-propylphenoxy)pyridine;but-3-yn-1-ol;4-[6-(2-methoxy-4-propylphenoxy)-3-pyridinyl]but-3-yn-1-ol

5-bromo-2-(2-methoxy-4-propylphenoxy)pyridine;but-3-yn-1-ol;4-[6-(2-methoxy-4-propylphenoxy)-3-pyridinyl]but-3-yn-1-ol (PubChem CID 159473712) has the molecular formula C38H43BrN2O6 and a molecular weight of 703.67 g/mol. Its IUPAC name is 5-bromo-2-(2-methoxy-4-propylphenoxy)pyridine;but-3-yn-1-ol;4-[6-(2-methoxy-4-propylphenoxy)-3-pyridinyl]but-3-yn-1-ol.

Molecular Properties

Compound Name5-bromo-2-(2-methoxy-4-propylphenoxy)pyridine;but-3-yn-1-ol;4-[6-(2-methoxy-4-propylphenoxy)-3-pyridinyl]but-3-yn-1-ol
PubChem CID159473712
Molecular FormulaC38H43BrN2O6
Molecular Weight703.67 g/mol
Exact Mass702.23
IUPAC Name5-bromo-2-(2-methoxy-4-propylphenoxy)pyridine;but-3-yn-1-ol;4-[6-(2-methoxy-4-propylphenoxy)-3-pyridinyl]but-3-yn-1-ol
SMILESC#CCCO.CCCc1ccc(Oc2ccc(Br)cn2)c(OC)c1.CCCc1ccc(Oc2ccc(C#CCCO)cn2)c(OC)c1
InChIInChI=1S/C19H21NO3.C15H16BrNO2.C4H6O/c1-3-6-15-8-10-17(18(13-15)22-2)23-19-11-9-16(14-20-19)7-4-5-12-21;1-3-4-11-5-7-13(14(9-11)18-2)19-15-8-6-12(16)10-17-15;1-2-3-4-5/h8-11,13-14,21H,3,5-6,12H2,1-2H3;5-10H,3-4H2,1-2H3;1,5H,3-4H2
InChIKeyLWCPNBZAONCYCL-UHFFFAOYSA-N
XLogP8.17
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.67
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(2-methoxy-4-propylphenoxy)pyridine;but-3-yn-1-ol;4-[6-(2-methoxy-4-propylphenoxy)-3-pyridinyl]but-3-yn-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxy]-5-propylphenol
CID 59191270
1-bromo-4-ethylbenzene;but-3-yn-1-ol;bis(carbon dioxide);4-(4-ethylphenyl)but-3-yn-1-ol
CID 167689129
4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile
CID 80628683
[4-[(5-bromo-3-methyl-2-pyridinyl)oxy]-3-methoxyphenyl]methanol
CID 107743821
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol
CID 55163667
6-[4-(hydroxymethyl)-2-methoxyphenoxy]pyridine-3-carboximidamide
CID 107743265
1-[6-(4-ethyl-2-methoxyphenoxy)-3-pyridinyl]-N-methylmethanamine
CID 107666919
4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214238
6-(4-bromophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 46488695
4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754500
2-[6-[4-(2-amino-2-oxoethyl)-2-methoxyphenoxy]-3-pyridinyl]acetic acid
CID 139479710

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methoxy-4-propylphenoxy)pyridine;but-3-yn-1-ol;4-[6-(2-methoxy-4-propylphenoxy)-3-pyridinyl]but-3-yn-1-ol?
The IUPAC name of 5-bromo-2-(2-methoxy-4-propylphenoxy)pyridine;but-3-yn-1-ol;4-[6-(2-methoxy-4-propylphenoxy)-3-pyridinyl]but-3-yn-1-ol (CID 159473712) is 5-bromo-2-(2-methoxy-4-propylphenoxy)pyridine;but-3-yn-1-ol;4-[6-(2-methoxy-4-propylphenoxy)-3-pyridinyl]but-3-yn-1-ol.
What is the SMILES notation for 5-bromo-2-(2-methoxy-4-propylphenoxy)pyridine;but-3-yn-1-ol;4-[6-(2-methoxy-4-propylphenoxy)-3-pyridinyl]but-3-yn-1-ol?
The canonical SMILES for 5-bromo-2-(2-methoxy-4-propylphenoxy)pyridine;but-3-yn-1-ol;4-[6-(2-methoxy-4-propylphenoxy)-3-pyridinyl]but-3-yn-1-ol is C#CCCO.CCCc1ccc(Oc2ccc(Br)cn2)c(OC)c1.CCCc1ccc(Oc2ccc(C#CCCO)cn2)c(OC)c1.
What is the InChIKey of 5-bromo-2-(2-methoxy-4-propylphenoxy)pyridine;but-3-yn-1-ol;4-[6-(2-methoxy-4-propylphenoxy)-3-pyridinyl]but-3-yn-1-ol?
The InChIKey is LWCPNBZAONCYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3.C15H16BrNO2.C4H6O/c1-3-6-15-8-10-17(18(13-15)22-2)23-19-11-9-16(14-20-19)7-4-5-12-21;1-3-4-11-5-7-13(14(9-11)18-2)19-15-8-6-12(16)10-17-15;1-2-3-4-5/h8-11,13-14,21H,3,5-6,12H2,1-2H3;5-10H,3-4H2,1-2H3;1,5H,3-4H2.
What are the key properties of 5-bromo-2-(2-methoxy-4-propylphenoxy)pyridine;but-3-yn-1-ol;4-[6-(2-methoxy-4-propylphenoxy)-3-pyridinyl]but-3-yn-1-ol?
5-bromo-2-(2-methoxy-4-propylphenoxy)pyridine;but-3-yn-1-ol;4-[6-(2-methoxy-4-propylphenoxy)-3-pyridinyl]but-3-yn-1-ol has a molecular weight of 703.67 g/mol, XLogP of 8.17, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methoxy-4-propylphenoxy)pyridine;but-3-yn-1-ol;4-[6-(2-methoxy-4-propylphenoxy)-3-pyridinyl]but-3-yn-1-ol is sourced from PubChem (CID 159473712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).