sodium (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate

C48H33ClNNaO5S — CID 23689973

IUPACsodium (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate
SMILESO=C([O-])/C(=C/c1sc2cc(OCc3ccc(-c4ccccc4)cc3)c(OCc3ccc(-c4ccccc4)cc3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1.[Na+]
InChIInChI=1S/C48H34ClNO5S.Na/c49-39-19-21-40(22-20-39)55-47-42-27-43(53-30-32-11-15-36(16-12-32)34-7-3-1-4-8-34)44(54-31-33-13-17-37(18-14-33)35-9-5-2-6-10-35)29-45(42)56-46(47)28-41(48(51)52)38-23-25-50-26-24-38;/h1-29H,30-31H2,(H,51,52);/q;+1/p-1/b41-28+;
InChIKeyHVUZJLJGTNUNKM-ZRIFLXQYSA-M
MW794.30 g/mol
LogP8.53
Rot. Bonds13

About sodium (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate

sodium (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate (PubChem CID 23689973) has the molecular formula C48H33ClNNaO5S and a molecular weight of 794.30 g/mol. Its IUPAC name is sodium (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate.

Molecular Properties

Compound Namesodium (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate
PubChem CID23689973
Molecular FormulaC48H33ClNNaO5S
Molecular Weight794.30 g/mol
Exact Mass793.17
IUPAC Namesodium (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate
SMILESO=C([O-])/C(=C/c1sc2cc(OCc3ccc(-c4ccccc4)cc3)c(OCc3ccc(-c4ccccc4)cc3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1.[Na+]
InChIInChI=1S/C48H34ClNO5S.Na/c49-39-19-21-40(22-20-39)55-47-42-27-43(53-30-32-11-15-36(16-12-32)34-7-3-1-4-8-34)44(54-31-33-13-17-37(18-14-33)35-9-5-2-6-10-35)29-45(42)56-46(47)28-41(48(51)52)38-23-25-50-26-24-38;/h1-29H,30-31H2,(H,51,52);/q;+1/p-1/b41-28+;
InChIKeyHVUZJLJGTNUNKM-ZRIFLXQYSA-M
XLogP8.53
TPSA80.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.30
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 sodium (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate?
The IUPAC name of sodium (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate (CID 23689973) is sodium (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate.
What is the SMILES notation for sodium (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate?
The canonical SMILES for sodium (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate is O=C([O-])/C(=C/c1sc2cc(OCc3ccc(-c4ccccc4)cc3)c(OCc3ccc(-c4ccccc4)cc3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1.[Na+].
What is the InChIKey of sodium (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate?
The InChIKey is HVUZJLJGTNUNKM-ZRIFLXQYSA-M. The full InChI is InChI=1S/C48H34ClNO5S.Na/c49-39-19-21-40(22-20-39)55-47-42-27-43(53-30-32-11-15-36(16-12-32)34-7-3-1-4-8-34)44(54-31-33-13-17-37(18-14-33)35-9-5-2-6-10-35)29-45(42)56-46(47)28-41(48(51)52)38-23-25-50-26-24-38;/h1-29H,30-31H2,(H,51,52);/q;+1/p-1/b41-28+;.
What are the key properties of sodium (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate?
sodium (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate has a molecular weight of 794.30 g/mol, XLogP of 8.53, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate is sourced from PubChem (CID 23689973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).