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

C48H34ClNO7S — CID 18364410

IUPAC(E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenoxyphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1sc2cc(OCc3ccc(Oc4ccccc4)cc3)c(OCc3ccc(Oc4ccccc4)cc3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C48H34ClNO7S/c49-35-15-21-40(22-16-35)57-47-42-27-43(53-30-32-11-17-38(18-12-32)55-36-7-3-1-4-8-36)44(54-31-33-13-19-39(20-14-33)56-37-9-5-2-6-10-37)29-45(42)58-46(47)28-41(48(51)52)34-23-25-50-26-24-34/h1-29H,30-31H2,(H,51,52)/b41-28+
InChIKeyJSPBIVFFCIEAOT-SISPBFPDSA-N
MW804.32 g/mol
LogP13.11
Rot. Bonds15

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

(E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenoxyphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (PubChem CID 18364410) has the molecular formula C48H34ClNO7S and a molecular weight of 804.32 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenoxyphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenoxyphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
PubChem CID18364410
Molecular FormulaC48H34ClNO7S
Molecular Weight804.32 g/mol
Exact Mass803.17
IUPAC Name(E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenoxyphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1sc2cc(OCc3ccc(Oc4ccccc4)cc3)c(OCc3ccc(Oc4ccccc4)cc3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C48H34ClNO7S/c49-35-15-21-40(22-16-35)57-47-42-27-43(53-30-32-11-17-38(18-12-32)55-36-7-3-1-4-8-36)44(54-31-33-13-19-39(20-14-33)56-37-9-5-2-6-10-37)29-45(42)58-46(47)28-41(48(51)52)34-23-25-50-26-24-34/h1-29H,30-31H2,(H,51,52)/b41-28+
InChIKeyJSPBIVFFCIEAOT-SISPBFPDSA-N
XLogP13.11
TPSA96.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.32
LogP ≤ 513.11
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-chlorophenoxy)-5,6-bis[(4-phenoxyphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenoxyphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (CID 18364410) is (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenoxyphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenoxyphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenoxyphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is O=C(O)/C(=C/c1sc2cc(OCc3ccc(Oc4ccccc4)cc3)c(OCc3ccc(Oc4ccccc4)cc3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1.
What is the InChIKey of (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenoxyphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The InChIKey is JSPBIVFFCIEAOT-SISPBFPDSA-N. The full InChI is InChI=1S/C48H34ClNO7S/c49-35-15-21-40(22-16-35)57-47-42-27-43(53-30-32-11-17-38(18-12-32)55-36-7-3-1-4-8-36)44(54-31-33-13-19-39(20-14-33)56-37-9-5-2-6-10-37)29-45(42)58-46(47)28-41(48(51)52)34-23-25-50-26-24-34/h1-29H,30-31H2,(H,51,52)/b41-28+.
What are the key properties of (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenoxyphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
(E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenoxyphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid has a molecular weight of 804.32 g/mol, XLogP of 13.11, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenoxyphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is sourced from PubChem (CID 18364410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).