2-[5-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]pentylsulfonylmethyl]pyridine

C33H35NO3S — CID 67649237

IUPAC2-[5-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]pentylsulfonylmethyl]pyridine
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCCCCS(=O)(=O)Cc2ccccn2)cc1)c1ccccc1
InChIInChI=1S/C33H35NO3S/c1-2-32(27-14-6-3-7-15-27)33(28-16-8-4-9-17-28)29-19-21-31(22-20-29)37-24-12-5-13-25-38(35,36)26-30-18-10-11-23-34-30/h3-4,6-11,14-23H,2,5,12-13,24-26H2,1H3/b33-32-
InChIKeyBUFYDJLQMPAXNX-KARKAFJISA-N
MW525.71 g/mol
LogP7.61
Rot. Bonds13

About 2-[5-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]pentylsulfonylmethyl]pyridine

2-[5-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]pentylsulfonylmethyl]pyridine (PubChem CID 67649237) has the molecular formula C33H35NO3S and a molecular weight of 525.71 g/mol. Its IUPAC name is 2-[5-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]pentylsulfonylmethyl]pyridine.

Molecular Properties

Compound Name2-[5-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]pentylsulfonylmethyl]pyridine
PubChem CID67649237
Molecular FormulaC33H35NO3S
Molecular Weight525.71 g/mol
Exact Mass525.23
IUPAC Name2-[5-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]pentylsulfonylmethyl]pyridine
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCCCCS(=O)(=O)Cc2ccccn2)cc1)c1ccccc1
InChIInChI=1S/C33H35NO3S/c1-2-32(27-14-6-3-7-15-27)33(28-16-8-4-9-17-28)29-19-21-31(22-20-29)37-24-12-5-13-25-38(35,36)26-30-18-10-11-23-34-30/h3-4,6-11,14-23H,2,5,12-13,24-26H2,1H3/b33-32-
InChIKeyBUFYDJLQMPAXNX-KARKAFJISA-N
XLogP7.61
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.71
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
CID 67653107
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
4-[2-phenyl-4-[4-[5-(pyridin-2-ylmethylsulfonyl)pentoxy]phenyl]but-1-enyl]phenol
CID 69304952
1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene
CID 67653312
4-[(Z)-1-[4-[6-(dimethylamino)hexoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 70452870
1-(methoxymethoxy)-4-[1-[4-(methoxymethoxy)phenyl]-2-phenylbut-1-enyl]benzene
CID 138319933
sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate
CID 172972787
N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylformamide
CID 57485486
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methylpropanamide
CID 166643688
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile
CID 139774948
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]pentylsulfonylmethyl]pyridine?
The IUPAC name of 2-[5-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]pentylsulfonylmethyl]pyridine (CID 67649237) is 2-[5-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]pentylsulfonylmethyl]pyridine.
What is the SMILES notation for 2-[5-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]pentylsulfonylmethyl]pyridine?
The canonical SMILES for 2-[5-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]pentylsulfonylmethyl]pyridine is CC/C(=C(\c1ccccc1)c1ccc(OCCCCCS(=O)(=O)Cc2ccccn2)cc1)c1ccccc1.
What is the InChIKey of 2-[5-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]pentylsulfonylmethyl]pyridine?
The InChIKey is BUFYDJLQMPAXNX-KARKAFJISA-N. The full InChI is InChI=1S/C33H35NO3S/c1-2-32(27-14-6-3-7-15-27)33(28-16-8-4-9-17-28)29-19-21-31(22-20-29)37-24-12-5-13-25-38(35,36)26-30-18-10-11-23-34-30/h3-4,6-11,14-23H,2,5,12-13,24-26H2,1H3/b33-32-.
What are the key properties of 2-[5-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]pentylsulfonylmethyl]pyridine?
2-[5-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]pentylsulfonylmethyl]pyridine has a molecular weight of 525.71 g/mol, XLogP of 7.61, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]pentylsulfonylmethyl]pyridine is sourced from PubChem (CID 67649237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).