2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl methanesulfonate

C26H28O4S — CID 130287998

IUPAC2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl methanesulfonate
SMILESCCC/C(=C(\c1ccccc1)c1ccc(OCCOS(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C26H28O4S/c1-3-10-25(21-11-6-4-7-12-21)26(22-13-8-5-9-14-22)23-15-17-24(18-16-23)29-19-20-30-31(2,27)28/h4-9,11-18H,3,10,19-20H2,1-2H3/b26-25-
InChIKeyZODTUUSRMNQTEQ-QPLCGJKRSA-N
MW436.57 g/mol
LogP5.80
Rot. Bonds10

About 2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl methanesulfonate

2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl methanesulfonate (PubChem CID 130287998) has the molecular formula C26H28O4S and a molecular weight of 436.57 g/mol. Its IUPAC name is 2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl methanesulfonate
PubChem CID130287998
Molecular FormulaC26H28O4S
Molecular Weight436.57 g/mol
Exact Mass436.17
IUPAC Name2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl methanesulfonate
SMILESCCC/C(=C(\c1ccccc1)c1ccc(OCCOS(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C26H28O4S/c1-3-10-25(21-11-6-4-7-12-21)26(22-13-8-5-9-14-22)23-15-17-24(18-16-23)29-19-20-30-31(2,27)28/h4-9,11-18H,3,10,19-20H2,1-2H3/b26-25-
InChIKeyZODTUUSRMNQTEQ-QPLCGJKRSA-N
XLogP5.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 55.80
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene
CID 46934876
4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethanol;propan-1-ol
CID 161238047
1-[(Z)-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene
CID 121473019
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 90102187
1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
CID 67653107
1-(4-chloro-1,2-diphenylbut-1-enyl)-4-ethoxybenzene;methanamine
CID 175021348
2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 6536897
2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 13424658
2-phenoxyethyl N-methylsulfonylsulfamate
CID 164746801
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl methanesulfonate?
The IUPAC name of 2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl methanesulfonate (CID 130287998) is 2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl methanesulfonate is CCC/C(=C(\c1ccccc1)c1ccc(OCCOS(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl methanesulfonate?
The InChIKey is ZODTUUSRMNQTEQ-QPLCGJKRSA-N. The full InChI is InChI=1S/C26H28O4S/c1-3-10-25(21-11-6-4-7-12-21)26(22-13-8-5-9-14-22)23-15-17-24(18-16-23)29-19-20-30-31(2,27)28/h4-9,11-18H,3,10,19-20H2,1-2H3/b26-25-.
What are the key properties of 2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl methanesulfonate?
2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl methanesulfonate has a molecular weight of 436.57 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl methanesulfonate is sourced from PubChem (CID 130287998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).