[3-[(E)-4-[[3-ethoxy-5-[(E)-1-phenyl-1-pyridin-3-ylbut-1-en-2-yl]phenyl]-hydroxyboranyl]oxy-1-phenyl-1-thiophen-3-ylbut-1-en-2-yl]-5-(iodomethoxy)phenyl]boronic acid

C44H42B2INO6S — CID 155715498

IUPAC[3-[(E)-4-[[3-ethoxy-5-[(E)-1-phenyl-1-pyridin-3-ylbut-1-en-2-yl]phenyl]-hydroxyboranyl]oxy-1-phenyl-1-thiophen-3-ylbut-1-en-2-yl]-5-(iodomethoxy)phenyl]boronic acid
SMILESCCOc1cc(B(O)OCC/C(=C(/c2ccccc2)c2ccsc2)c2cc(OCI)cc(B(O)O)c2)cc(/C(CC)=C(\c2ccccc2)c2cccnc2)c1
InChIInChI=1S/C44H42B2INO6S/c1-3-41(43(31-12-7-5-8-13-31)33-16-11-19-48-28-33)35-23-38(27-39(24-35)52-4-2)46(51)54-20-17-42(36-22-37(45(49)50)26-40(25-36)53-30-47)44(34-18-21-55-29-34)32-14-9-6-10-15-32/h5-16,18-19,21-29,49-51H,3-4,17,20,30H2,1-2H3/b43-41+,44-42+
InChIKeyUYRRUUOYCJWBCM-CHQNLTHESA-N
MW861.42 g/mol
LogP8.12
Rot. Bonds17

About [3-[(E)-4-[[3-ethoxy-5-[(E)-1-phenyl-1-pyridin-3-ylbut-1-en-2-yl]phenyl]-hydroxyboranyl]oxy-1-phenyl-1-thiophen-3-ylbut-1-en-2-yl]-5-(iodomethoxy)phenyl]boronic acid

[3-[(E)-4-[[3-ethoxy-5-[(E)-1-phenyl-1-pyridin-3-ylbut-1-en-2-yl]phenyl]-hydroxyboranyl]oxy-1-phenyl-1-thiophen-3-ylbut-1-en-2-yl]-5-(iodomethoxy)phenyl]boronic acid (PubChem CID 155715498) has the molecular formula C44H42B2INO6S and a molecular weight of 861.42 g/mol. Its IUPAC name is [3-[(E)-4-[[3-ethoxy-5-[(E)-1-phenyl-1-pyridin-3-ylbut-1-en-2-yl]phenyl]-hydroxyboranyl]oxy-1-phenyl-1-thiophen-3-ylbut-1-en-2-yl]-5-(iodomethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(E)-4-[[3-ethoxy-5-[(E)-1-phenyl-1-pyridin-3-ylbut-1-en-2-yl]phenyl]-hydroxyboranyl]oxy-1-phenyl-1-thiophen-3-ylbut-1-en-2-yl]-5-(iodomethoxy)phenyl]boronic acid
PubChem CID155715498
Molecular FormulaC44H42B2INO6S
Molecular Weight861.42 g/mol
Exact Mass861.20
IUPAC Name[3-[(E)-4-[[3-ethoxy-5-[(E)-1-phenyl-1-pyridin-3-ylbut-1-en-2-yl]phenyl]-hydroxyboranyl]oxy-1-phenyl-1-thiophen-3-ylbut-1-en-2-yl]-5-(iodomethoxy)phenyl]boronic acid
SMILESCCOc1cc(B(O)OCC/C(=C(/c2ccccc2)c2ccsc2)c2cc(OCI)cc(B(O)O)c2)cc(/C(CC)=C(\c2ccccc2)c2cccnc2)c1
InChIInChI=1S/C44H42B2INO6S/c1-3-41(43(31-12-7-5-8-13-31)33-16-11-19-48-28-33)35-23-38(27-39(24-35)52-4-2)46(51)54-20-17-42(36-22-37(45(49)50)26-40(25-36)53-30-47)44(34-18-21-55-29-34)32-14-9-6-10-15-32/h5-16,18-19,21-29,49-51H,3-4,17,20,30H2,1-2H3/b43-41+,44-42+
InChIKeyUYRRUUOYCJWBCM-CHQNLTHESA-N
XLogP8.12
TPSA101.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.42
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-4-[[3-ethoxy-5-[(E)-1-phenyl-1-pyridin-3-ylbut-1-en-2-yl]phenyl]-hydroxyboranyl]oxy-1-phenyl-1-thiophen-3-ylbut-1-en-2-yl]-5-(iodomethoxy)phenyl]boronic acid?
The IUPAC name of [3-[(E)-4-[[3-ethoxy-5-[(E)-1-phenyl-1-pyridin-3-ylbut-1-en-2-yl]phenyl]-hydroxyboranyl]oxy-1-phenyl-1-thiophen-3-ylbut-1-en-2-yl]-5-(iodomethoxy)phenyl]boronic acid (CID 155715498) is [3-[(E)-4-[[3-ethoxy-5-[(E)-1-phenyl-1-pyridin-3-ylbut-1-en-2-yl]phenyl]-hydroxyboranyl]oxy-1-phenyl-1-thiophen-3-ylbut-1-en-2-yl]-5-(iodomethoxy)phenyl]boronic acid.
What is the SMILES notation for [3-[(E)-4-[[3-ethoxy-5-[(E)-1-phenyl-1-pyridin-3-ylbut-1-en-2-yl]phenyl]-hydroxyboranyl]oxy-1-phenyl-1-thiophen-3-ylbut-1-en-2-yl]-5-(iodomethoxy)phenyl]boronic acid?
The canonical SMILES for [3-[(E)-4-[[3-ethoxy-5-[(E)-1-phenyl-1-pyridin-3-ylbut-1-en-2-yl]phenyl]-hydroxyboranyl]oxy-1-phenyl-1-thiophen-3-ylbut-1-en-2-yl]-5-(iodomethoxy)phenyl]boronic acid is CCOc1cc(B(O)OCC/C(=C(/c2ccccc2)c2ccsc2)c2cc(OCI)cc(B(O)O)c2)cc(/C(CC)=C(\c2ccccc2)c2cccnc2)c1.
What is the InChIKey of [3-[(E)-4-[[3-ethoxy-5-[(E)-1-phenyl-1-pyridin-3-ylbut-1-en-2-yl]phenyl]-hydroxyboranyl]oxy-1-phenyl-1-thiophen-3-ylbut-1-en-2-yl]-5-(iodomethoxy)phenyl]boronic acid?
The InChIKey is UYRRUUOYCJWBCM-CHQNLTHESA-N. The full InChI is InChI=1S/C44H42B2INO6S/c1-3-41(43(31-12-7-5-8-13-31)33-16-11-19-48-28-33)35-23-38(27-39(24-35)52-4-2)46(51)54-20-17-42(36-22-37(45(49)50)26-40(25-36)53-30-47)44(34-18-21-55-29-34)32-14-9-6-10-15-32/h5-16,18-19,21-29,49-51H,3-4,17,20,30H2,1-2H3/b43-41+,44-42+.
What are the key properties of [3-[(E)-4-[[3-ethoxy-5-[(E)-1-phenyl-1-pyridin-3-ylbut-1-en-2-yl]phenyl]-hydroxyboranyl]oxy-1-phenyl-1-thiophen-3-ylbut-1-en-2-yl]-5-(iodomethoxy)phenyl]boronic acid?
[3-[(E)-4-[[3-ethoxy-5-[(E)-1-phenyl-1-pyridin-3-ylbut-1-en-2-yl]phenyl]-hydroxyboranyl]oxy-1-phenyl-1-thiophen-3-ylbut-1-en-2-yl]-5-(iodomethoxy)phenyl]boronic acid has a molecular weight of 861.42 g/mol, XLogP of 8.12, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-4-[[3-ethoxy-5-[(E)-1-phenyl-1-pyridin-3-ylbut-1-en-2-yl]phenyl]-hydroxyboranyl]oxy-1-phenyl-1-thiophen-3-ylbut-1-en-2-yl]-5-(iodomethoxy)phenyl]boronic acid is sourced from PubChem (CID 155715498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).