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

C48H34FNO5S — CID 18364393

IUPAC(E)-3-[3-(3-fluorophenoxy)-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)cc2c1Oc1cccc(F)c1)c1ccncc1
InChIInChI=1S/C48H34FNO5S/c49-39-12-7-13-40(26-39)55-47-42-27-43(53-30-32-14-18-36(19-15-32)34-8-3-1-4-9-34)44(54-31-33-16-20-37(21-17-33)35-10-5-2-6-11-35)29-45(42)56-46(47)28-41(48(51)52)38-22-24-50-25-23-38/h1-29H,30-31H2,(H,51,52)/b41-28+
InChIKeyWOAURBBOWOMXHS-SISPBFPDSA-N
MW755.87 g/mol
LogP12.34
Rot. Bonds13

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

(E)-3-[3-(3-fluorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (PubChem CID 18364393) has the molecular formula C48H34FNO5S and a molecular weight of 755.87 g/mol. Its IUPAC name is (E)-3-[3-(3-fluorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3-fluorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
PubChem CID18364393
Molecular FormulaC48H34FNO5S
Molecular Weight755.87 g/mol
Exact Mass755.21
IUPAC Name(E)-3-[3-(3-fluorophenoxy)-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)cc2c1Oc1cccc(F)c1)c1ccncc1
InChIInChI=1S/C48H34FNO5S/c49-39-12-7-13-40(26-39)55-47-42-27-43(53-30-32-14-18-36(19-15-32)34-8-3-1-4-9-34)44(54-31-33-16-20-37(21-17-33)35-10-5-2-6-11-35)29-45(42)56-46(47)28-41(48(51)52)38-22-24-50-25-23-38/h1-29H,30-31H2,(H,51,52)/b41-28+
InChIKeyWOAURBBOWOMXHS-SISPBFPDSA-N
XLogP12.34
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.87
LogP ≤ 512.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5,6-Bis-(biphenyl-4-ylmethoxy)-3-(3,4-difluoro-phenoxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 9810857
(E)-3-[5,6-Bis-(biphenyl-3-ylmethoxy)-3-(4-chloro-phenoxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 9832101
(E)-3-[3-(4-chlorophenoxy)-5,6-bis[[4-(4-methoxyphenyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 9854049
(E)-3-[5,6-Bis-(biphenyl-4-ylmethoxy)-3-(4-chloro-phenoxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 9875505
(E)-3-[5,6-Bis-(biphenyl-4-ylmethoxy)-3-(4-chloro-3-methyl-phenoxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 9875587
(E)-3-[5,6-Bis-(biphenyl-4-ylmethoxy)-3-phenoxy-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 9962028
(E)-3-[3-(4-Chloro-phenoxy)-5,6-bis-(4-phenylsulfanyl-benzyloxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 18364405
(E)-3-[3-(4-Chloro-phenoxy)-5,6-bis-(4-phenoxy-benzyloxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 18364410
(E)-3-[5,6-Bis-(4-benzyl-benzyloxy)-3-(4-chloro-phenoxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 18364413
(E)-3-[5,6-Bis-(4-benzenesulfonyl-benzyloxy)-3-(4-chloro-phenoxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid
CID 44292071
(E)-3-[5,6-Bis-benzyloxy-3-(4-chloro-phenoxy)-benzo[b]thiophen-2-yl]-2-pyridin-4-yl-acrylic acid methyl ester
CID 44292073
4-[3-(5,6-Dimethoxy-benzo[b]thiophen-2-yl)-3-oxo-propyl]-1-(4-methoxycarbonyl-benzyl)-pyridinium
CID 44320394

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3-fluorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3-fluorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (CID 18364393) is (E)-3-[3-(3-fluorophenoxy)-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-(3-fluorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3-fluorophenoxy)-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)cc2c1Oc1cccc(F)c1)c1ccncc1.
What is the InChIKey of (E)-3-[3-(3-fluorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The InChIKey is WOAURBBOWOMXHS-SISPBFPDSA-N. The full InChI is InChI=1S/C48H34FNO5S/c49-39-12-7-13-40(26-39)55-47-42-27-43(53-30-32-14-18-36(19-15-32)34-8-3-1-4-9-34)44(54-31-33-16-20-37(21-17-33)35-10-5-2-6-11-35)29-45(42)56-46(47)28-41(48(51)52)38-22-24-50-25-23-38/h1-29H,30-31H2,(H,51,52)/b41-28+.
What are the key properties of (E)-3-[3-(3-fluorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
(E)-3-[3-(3-fluorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid has a molecular weight of 755.87 g/mol, XLogP of 12.34, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-fluorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is sourced from PubChem (CID 18364393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).