4-[2-phenyl-4-[4-[5-(pyridin-2-ylmethylsulfonyl)pentoxy]phenyl]but-1-enyl]phenol

C33H35NO4S — CID 69304952

IUPAC4-[2-phenyl-4-[4-[5-(pyridin-2-ylmethylsulfonyl)pentoxy]phenyl]but-1-enyl]phenol
SMILESO=S(=O)(CCCCCOc1ccc(CCC(=Cc2ccc(O)cc2)c2ccccc2)cc1)Cc1ccccn1
InChIInChI=1S/C33H35NO4S/c35-32-18-13-28(14-19-32)25-30(29-9-3-1-4-10-29)17-12-27-15-20-33(21-16-27)38-23-7-2-8-24-39(36,37)26-31-11-5-6-22-34-31/h1,3-6,9-11,13-16,18-22,25,35H,2,7-8,12,17,23-24,26H2
InChIKeyWKRBJEMHUSMWHB-UHFFFAOYSA-N
MW541.71 g/mol
LogP7.12
Rot. Bonds14

About 4-[2-phenyl-4-[4-[5-(pyridin-2-ylmethylsulfonyl)pentoxy]phenyl]but-1-enyl]phenol

4-[2-phenyl-4-[4-[5-(pyridin-2-ylmethylsulfonyl)pentoxy]phenyl]but-1-enyl]phenol (PubChem CID 69304952) has the molecular formula C33H35NO4S and a molecular weight of 541.71 g/mol. Its IUPAC name is 4-[2-phenyl-4-[4-[5-(pyridin-2-ylmethylsulfonyl)pentoxy]phenyl]but-1-enyl]phenol.

Molecular Properties

Compound Name4-[2-phenyl-4-[4-[5-(pyridin-2-ylmethylsulfonyl)pentoxy]phenyl]but-1-enyl]phenol
PubChem CID69304952
Molecular FormulaC33H35NO4S
Molecular Weight541.71 g/mol
Exact Mass541.23
IUPAC Name4-[2-phenyl-4-[4-[5-(pyridin-2-ylmethylsulfonyl)pentoxy]phenyl]but-1-enyl]phenol
SMILESO=S(=O)(CCCCCOc1ccc(CCC(=Cc2ccc(O)cc2)c2ccccc2)cc1)Cc1ccccn1
InChIInChI=1S/C33H35NO4S/c35-32-18-13-28(14-19-32)25-30(29-9-3-1-4-10-29)17-12-27-15-20-33(21-16-27)38-23-7-2-8-24-39(36,37)26-31-11-5-6-22-34-31/h1,3-6,9-11,13-16,18-22,25,35H,2,7-8,12,17,23-24,26H2
InChIKeyWKRBJEMHUSMWHB-UHFFFAOYSA-N
XLogP7.12
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.71
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 57100920
4-[4-[4-[2-(methylamino)ethoxy]phenyl]-3-phenylbut-3-enyl]phenol
CID 69327181
2-[5-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]pentylsulfonylmethyl]pyridine
CID 67649237
1-(5-chloropentoxy)-4-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene
CID 67652269
1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene
CID 67653537
4-(2-pyridin-2-ylethoxy)phenol
CID 60892821
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
CID 67685934
1-[2-[4-[(Z)-4-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidin-2-one
CID 69124872
2-(5-phenoxypentyl)pyridine;hydrochloride
CID 117067687
4-[5-(4-hydroxyphenoxy)pentoxy]phenol
CID 20548963
4-phenylmethoxyphenol;pyridin-2-ylmethanol
CID 159945891
3-[4-(pyridin-2-ylmethoxy)phenyl]propan-1-amine
CID 117095285

Frequently Asked Questions

What is the IUPAC name of 4-[2-phenyl-4-[4-[5-(pyridin-2-ylmethylsulfonyl)pentoxy]phenyl]but-1-enyl]phenol?
The IUPAC name of 4-[2-phenyl-4-[4-[5-(pyridin-2-ylmethylsulfonyl)pentoxy]phenyl]but-1-enyl]phenol (CID 69304952) is 4-[2-phenyl-4-[4-[5-(pyridin-2-ylmethylsulfonyl)pentoxy]phenyl]but-1-enyl]phenol.
What is the SMILES notation for 4-[2-phenyl-4-[4-[5-(pyridin-2-ylmethylsulfonyl)pentoxy]phenyl]but-1-enyl]phenol?
The canonical SMILES for 4-[2-phenyl-4-[4-[5-(pyridin-2-ylmethylsulfonyl)pentoxy]phenyl]but-1-enyl]phenol is O=S(=O)(CCCCCOc1ccc(CCC(=Cc2ccc(O)cc2)c2ccccc2)cc1)Cc1ccccn1.
What is the InChIKey of 4-[2-phenyl-4-[4-[5-(pyridin-2-ylmethylsulfonyl)pentoxy]phenyl]but-1-enyl]phenol?
The InChIKey is WKRBJEMHUSMWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO4S/c35-32-18-13-28(14-19-32)25-30(29-9-3-1-4-10-29)17-12-27-15-20-33(21-16-27)38-23-7-2-8-24-39(36,37)26-31-11-5-6-22-34-31/h1,3-6,9-11,13-16,18-22,25,35H,2,7-8,12,17,23-24,26H2.
What are the key properties of 4-[2-phenyl-4-[4-[5-(pyridin-2-ylmethylsulfonyl)pentoxy]phenyl]but-1-enyl]phenol?
4-[2-phenyl-4-[4-[5-(pyridin-2-ylmethylsulfonyl)pentoxy]phenyl]but-1-enyl]phenol has a molecular weight of 541.71 g/mol, XLogP of 7.12, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-phenyl-4-[4-[5-(pyridin-2-ylmethylsulfonyl)pentoxy]phenyl]but-1-enyl]phenol is sourced from PubChem (CID 69304952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).