2-[6-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]hexylsulfanyl]-N-methylacetamide

C31H37NO3S — CID 69328900

IUPAC2-[6-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]hexylsulfanyl]-N-methylacetamide
SMILESCC/C(=C(/c1ccc(O)cc1)c1ccc(OCCCCCCSCC(=O)NC)cc1)c1ccccc1
InChIInChI=1S/C31H37NO3S/c1-3-29(24-11-7-6-8-12-24)31(25-13-17-27(33)18-14-25)26-15-19-28(20-16-26)35-21-9-4-5-10-22-36-23-30(34)32-2/h6-8,11-20,33H,3-5,9-10,21-23H2,1-2H3,(H,32,34)/b31-29+
InChIKeyDNFKXYWMNQDTBR-OWWNRXNESA-N
MW503.71 g/mol
LogP7.18
Rot. Bonds14

About 2-[6-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]hexylsulfanyl]-N-methylacetamide

2-[6-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]hexylsulfanyl]-N-methylacetamide (PubChem CID 69328900) has the molecular formula C31H37NO3S and a molecular weight of 503.71 g/mol. Its IUPAC name is 2-[6-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]hexylsulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]hexylsulfanyl]-N-methylacetamide
PubChem CID69328900
Molecular FormulaC31H37NO3S
Molecular Weight503.71 g/mol
Exact Mass503.25
IUPAC Name2-[6-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]hexylsulfanyl]-N-methylacetamide
SMILESCC/C(=C(/c1ccc(O)cc1)c1ccc(OCCCCCCSCC(=O)NC)cc1)c1ccccc1
InChIInChI=1S/C31H37NO3S/c1-3-29(24-11-7-6-8-12-24)31(25-13-17-27(33)18-14-25)26-15-19-28(20-16-26)35-21-9-4-5-10-22-36-23-30(34)32-2/h6-8,11-20,33H,3-5,9-10,21-23H2,1-2H3,(H,32,34)/b31-29+
InChIKeyDNFKXYWMNQDTBR-OWWNRXNESA-N
XLogP7.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 57.18
H-Bond Donors ≤ 52
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

4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 54613017
4-[(Z)-1-[4-[6-(dimethylamino)hexoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 70452870
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844
1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
CID 67653107
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]formamide
CID 176680471
4-[2-[4-(4-hydroxybutoxy)phenyl]-1-(4-hydroxyphenyl)but-1-enyl]phenol
CID 16743767
3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 3035880
4-[(Z)-2-phenyl-1-[4-[12-(5,5,5-trifluoropentylsulfinyl)dodecoxy]phenyl]but-1-enyl]phenol
CID 148672524
ethane;N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide
CID 143870405
acetic acid;4-(1,2-diphenylbut-1-enyl)phenol
CID 71332420
N-amino-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]carbamoyl iodide
CID 167109919

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]hexylsulfanyl]-N-methylacetamide?
The IUPAC name of 2-[6-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]hexylsulfanyl]-N-methylacetamide (CID 69328900) is 2-[6-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]hexylsulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[6-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]hexylsulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[6-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]hexylsulfanyl]-N-methylacetamide is CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCCCCCSCC(=O)NC)cc1)c1ccccc1.
What is the InChIKey of 2-[6-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]hexylsulfanyl]-N-methylacetamide?
The InChIKey is DNFKXYWMNQDTBR-OWWNRXNESA-N. The full InChI is InChI=1S/C31H37NO3S/c1-3-29(24-11-7-6-8-12-24)31(25-13-17-27(33)18-14-25)26-15-19-28(20-16-26)35-21-9-4-5-10-22-36-23-30(34)32-2/h6-8,11-20,33H,3-5,9-10,21-23H2,1-2H3,(H,32,34)/b31-29+.
What are the key properties of 2-[6-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]hexylsulfanyl]-N-methylacetamide?
2-[6-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]hexylsulfanyl]-N-methylacetamide has a molecular weight of 503.71 g/mol, XLogP of 7.18, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]hexylsulfanyl]-N-methylacetamide is sourced from PubChem (CID 69328900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).