(E)-3-[3-(4-imidazol-1-ylphenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid

C51H37N3O5S — CID 18364391

IUPAC(E)-3-[3-(4-imidazol-1-ylphenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1sc2cc(OCc3ccc(-c4ccccc4)cc3)c(OCc3ccc(-c4ccccc4)cc3)cc2c1Oc1ccc(-n2ccnc2)cc1)c1ccncc1
InChIInChI=1S/C51H37N3O5S/c55-51(56)44(41-23-25-52-26-24-41)30-49-50(59-43-21-19-42(20-22-43)54-28-27-53-34-54)45-29-46(57-32-35-11-15-39(16-12-35)37-7-3-1-4-8-37)47(31-48(45)60-49)58-33-36-13-17-40(18-14-36)38-9-5-2-6-10-38/h1-31,34H,32-33H2,(H,55,56)/b44-30+
InChIKeyLDFXBBDOOKSUME-KEIOHQPYSA-N
MW803.94 g/mol
LogP12.39
Rot. Bonds14

About (E)-3-[3-(4-imidazol-1-ylphenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid

(E)-3-[3-(4-imidazol-1-ylphenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (PubChem CID 18364391) has the molecular formula C51H37N3O5S and a molecular weight of 803.94 g/mol. Its IUPAC name is (E)-3-[3-(4-imidazol-1-ylphenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-imidazol-1-ylphenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
PubChem CID18364391
Molecular FormulaC51H37N3O5S
Molecular Weight803.94 g/mol
Exact Mass803.25
IUPAC Name(E)-3-[3-(4-imidazol-1-ylphenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1sc2cc(OCc3ccc(-c4ccccc4)cc3)c(OCc3ccc(-c4ccccc4)cc3)cc2c1Oc1ccc(-n2ccnc2)cc1)c1ccncc1
InChIInChI=1S/C51H37N3O5S/c55-51(56)44(41-23-25-52-26-24-41)30-49-50(59-43-21-19-42(20-22-43)54-28-27-53-34-54)45-29-46(57-32-35-11-15-39(16-12-35)37-7-3-1-4-8-37)47(31-48(45)60-49)58-33-36-13-17-40(18-14-36)38-9-5-2-6-10-38/h1-31,34H,32-33H2,(H,55,56)/b44-30+
InChIKeyLDFXBBDOOKSUME-KEIOHQPYSA-N
XLogP12.39
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.94
LogP ≤ 512.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-imidazol-1-ylphenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-imidazol-1-ylphenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (CID 18364391) is (E)-3-[3-(4-imidazol-1-ylphenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-imidazol-1-ylphenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-imidazol-1-ylphenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is O=C(O)/C(=C/c1sc2cc(OCc3ccc(-c4ccccc4)cc3)c(OCc3ccc(-c4ccccc4)cc3)cc2c1Oc1ccc(-n2ccnc2)cc1)c1ccncc1.
What is the InChIKey of (E)-3-[3-(4-imidazol-1-ylphenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The InChIKey is LDFXBBDOOKSUME-KEIOHQPYSA-N. The full InChI is InChI=1S/C51H37N3O5S/c55-51(56)44(41-23-25-52-26-24-41)30-49-50(59-43-21-19-42(20-22-43)54-28-27-53-34-54)45-29-46(57-32-35-11-15-39(16-12-35)37-7-3-1-4-8-37)47(31-48(45)60-49)58-33-36-13-17-40(18-14-36)38-9-5-2-6-10-38/h1-31,34H,32-33H2,(H,55,56)/b44-30+.
What are the key properties of (E)-3-[3-(4-imidazol-1-ylphenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
(E)-3-[3-(4-imidazol-1-ylphenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid has a molecular weight of 803.94 g/mol, XLogP of 12.39, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-imidazol-1-ylphenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is sourced from PubChem (CID 18364391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).