2-[2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C30H34BClO3 — CID 164671924

IUPAC2-[2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCOc2ccc(/C(=C(\CCCl)c3ccccc3)c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C30H34BClO3/c1-29(2)30(3,4)35-31(34-29)20-22-33-26-17-15-25(16-18-26)28(24-13-9-6-10-14-24)27(19-21-32)23-11-7-5-8-12-23/h5-18H,19-22H2,1-4H3/b28-27+
InChIKeyGOFLEDJXGAFGKM-BYYHNAKLSA-N
MW488.86 g/mol
LogP7.75
Rot. Bonds9

About 2-[2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 164671924) has the molecular formula C30H34BClO3 and a molecular weight of 488.86 g/mol. Its IUPAC name is 2-[2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID164671924
Molecular FormulaC30H34BClO3
Molecular Weight488.86 g/mol
Exact Mass488.23
IUPAC Name2-[2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCOc2ccc(/C(=C(\CCCl)c3ccccc3)c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C30H34BClO3/c1-29(2)30(3,4)35-31(34-29)20-22-33-26-17-15-25(16-18-26)28(24-13-9-6-10-14-24)27(19-21-32)23-11-7-5-8-12-23/h5-18H,19-22H2,1-4H3/b28-27+
InChIKeyGOFLEDJXGAFGKM-BYYHNAKLSA-N
XLogP7.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.86
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 6536897
1-(4-chloro-1,2-diphenylbut-1-enyl)-4-ethoxybenzene;methanamine
CID 175021348
4-[1-[4-(2-aminoethoxy)phenyl]-4-chloro-1-phenylbut-1-en-2-yl]phenol
CID 165015784
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
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 90102187
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate
CID 131723672
2-[4-[(Z)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine oxide
CID 169436342
4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 177495982
4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol
CID 22504567
1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene
CID 22504532
1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium)
CID 159007370
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 164671924) is 2-[2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(CCOc2ccc(/C(=C(\CCCl)c3ccccc3)c3ccccc3)cc2)OC1(C)C.
What is the InChIKey of 2-[2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GOFLEDJXGAFGKM-BYYHNAKLSA-N. The full InChI is InChI=1S/C30H34BClO3/c1-29(2)30(3,4)35-31(34-29)20-22-33-26-17-15-25(16-18-26)28(24-13-9-6-10-14-24)27(19-21-32)23-11-7-5-8-12-23/h5-18H,19-22H2,1-4H3/b28-27+.
What are the key properties of 2-[2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 488.86 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 164671924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).