4-hydroxy-7-[2-[2-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]ethoxy]ethoxy]hept-3-en-2-one

C39H46N2O6 — CID 140678872

IUPAC4-hydroxy-7-[2-[2-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]ethoxy]ethoxy]hept-3-en-2-one
SMILESCC(=O)C=C(O)CCCOCCOCCc1ccnc(-c2cccc(CCOCCOCCc3cccc(-c4ccccn4)c3)c2)c1
InChIInChI=1S/C39H46N2O6/c1-31(42)27-37(43)11-6-19-44-23-24-47-22-16-34-13-18-41-39(30-34)36-10-5-8-33(29-36)15-21-46-26-25-45-20-14-32-7-4-9-35(28-32)38-12-2-3-17-40-38/h2-5,7-10,12-13,17-18,27-30,43H,6,11,14-16,19-26H2,1H3
InChIKeyBXTRJDVUEZKBPU-UHFFFAOYSA-N
MW638.81 g/mol
LogP7.02
Rot. Bonds22

About 4-hydroxy-7-[2-[2-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]ethoxy]ethoxy]hept-3-en-2-one

4-hydroxy-7-[2-[2-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]ethoxy]ethoxy]hept-3-en-2-one (PubChem CID 140678872) has the molecular formula C39H46N2O6 and a molecular weight of 638.81 g/mol. Its IUPAC name is 4-hydroxy-7-[2-[2-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]ethoxy]ethoxy]hept-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[2-[2-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]ethoxy]ethoxy]hept-3-en-2-one
PubChem CID140678872
Molecular FormulaC39H46N2O6
Molecular Weight638.81 g/mol
Exact Mass638.34
IUPAC Name4-hydroxy-7-[2-[2-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]ethoxy]ethoxy]hept-3-en-2-one
SMILESCC(=O)C=C(O)CCCOCCOCCc1ccnc(-c2cccc(CCOCCOCCc3cccc(-c4ccccn4)c3)c2)c1
InChIInChI=1S/C39H46N2O6/c1-31(42)27-37(43)11-6-19-44-23-24-47-22-16-34-13-18-41-39(30-34)36-10-5-8-33(29-36)15-21-46-26-25-45-20-14-32-7-4-9-35(28-32)38-12-2-3-17-40-38/h2-5,7-10,12-13,17-18,27-30,43H,6,11,14-16,19-26H2,1H3
InChIKeyBXTRJDVUEZKBPU-UHFFFAOYSA-N
XLogP7.02
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-hydroxy-7-[2-[2-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]ethoxy]ethoxy]hept-3-en-2-one with MolForge

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Related Compounds

4-hydroxy-13-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]tridec-3-en-2-one
CID 140678940
4-hydroxy-7-[2-[[1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylphenyl)ethoxy]ethoxy]ethyl]-5-methylphenyl]isoquinolin-5-yl]methoxy]ethoxy]hept-3-en-2-one
CID 140678891
5-(2-pyridin-2-yl-4-pyridinyl)pentanoic acid
CID 121355471
7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one
CID 140678895
(E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid
CID 82544253
2-[3-(3-butylphenyl)phenyl]pyridine
CID 58401104
2-(3-pyridin-2-ylphenyl)ethanamine
CID 39226476
2-(2-phenylethoxy)ethyl pyridin-2-yl carbonate
CID 73294493
dichlororuthenium;2-pyridin-2-ylpyridine;4-(2-pyridin-2-yl-4-pyridinyl)butanoic acid
CID 140718230
2-hydroxy-4-oxopent-2-enoic acid;iridium;bis(2-phenylpyridine)
CID 170922925
4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one
CID 140678913
2-phenylpyridine;propan-2-one
CID 174845023

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[2-[2-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]ethoxy]ethoxy]hept-3-en-2-one?
The IUPAC name of 4-hydroxy-7-[2-[2-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]ethoxy]ethoxy]hept-3-en-2-one (CID 140678872) is 4-hydroxy-7-[2-[2-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]ethoxy]ethoxy]hept-3-en-2-one.
What is the SMILES notation for 4-hydroxy-7-[2-[2-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]ethoxy]ethoxy]hept-3-en-2-one?
The canonical SMILES for 4-hydroxy-7-[2-[2-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]ethoxy]ethoxy]hept-3-en-2-one is CC(=O)C=C(O)CCCOCCOCCc1ccnc(-c2cccc(CCOCCOCCc3cccc(-c4ccccn4)c3)c2)c1.
What is the InChIKey of 4-hydroxy-7-[2-[2-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]ethoxy]ethoxy]hept-3-en-2-one?
The InChIKey is BXTRJDVUEZKBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N2O6/c1-31(42)27-37(43)11-6-19-44-23-24-47-22-16-34-13-18-41-39(30-34)36-10-5-8-33(29-36)15-21-46-26-25-45-20-14-32-7-4-9-35(28-32)38-12-2-3-17-40-38/h2-5,7-10,12-13,17-18,27-30,43H,6,11,14-16,19-26H2,1H3.
What are the key properties of 4-hydroxy-7-[2-[2-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]ethoxy]ethoxy]hept-3-en-2-one?
4-hydroxy-7-[2-[2-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]ethoxy]ethoxy]hept-3-en-2-one has a molecular weight of 638.81 g/mol, XLogP of 7.02, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[2-[2-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]ethoxy]ethoxy]hept-3-en-2-one is sourced from PubChem (CID 140678872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).