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

C50H38ClNO5S — CID 18364413

IUPAC(E)-3-[5,6-bis[(4-benzylphenyl)methoxy]-3-(4-chlorophenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1sc2cc(OCc3ccc(Cc4ccccc4)cc3)c(OCc3ccc(Cc4ccccc4)cc3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C50H38ClNO5S/c51-41-19-21-42(22-20-41)57-49-44-29-45(55-32-38-15-11-36(12-16-38)27-34-7-3-1-4-8-34)46(56-33-39-17-13-37(14-18-39)28-35-9-5-2-6-10-35)31-47(44)58-48(49)30-43(50(53)54)40-23-25-52-26-24-40/h1-26,29-31H,27-28,32-33H2,(H,53,54)/b43-30+
InChIKeyPDXYWGLLNOZZGN-BJSJXSMNSA-N
MW800.38 g/mol
LogP12.71
Rot. Bonds15

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

(E)-3-[5,6-bis[(4-benzylphenyl)methoxy]-3-(4-chlorophenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (PubChem CID 18364413) has the molecular formula C50H38ClNO5S and a molecular weight of 800.38 g/mol. Its IUPAC name is (E)-3-[5,6-bis[(4-benzylphenyl)methoxy]-3-(4-chlorophenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5,6-bis[(4-benzylphenyl)methoxy]-3-(4-chlorophenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
PubChem CID18364413
Molecular FormulaC50H38ClNO5S
Molecular Weight800.38 g/mol
Exact Mass799.22
IUPAC Name(E)-3-[5,6-bis[(4-benzylphenyl)methoxy]-3-(4-chlorophenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1sc2cc(OCc3ccc(Cc4ccccc4)cc3)c(OCc3ccc(Cc4ccccc4)cc3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C50H38ClNO5S/c51-41-19-21-42(22-20-41)57-49-44-29-45(55-32-38-15-11-36(12-16-38)27-34-7-3-1-4-8-34)46(56-33-39-17-13-37(14-18-39)28-35-9-5-2-6-10-35)31-47(44)58-48(49)30-43(50(53)54)40-23-25-52-26-24-40/h1-26,29-31H,27-28,32-33H2,(H,53,54)/b43-30+
InChIKeyPDXYWGLLNOZZGN-BJSJXSMNSA-N
XLogP12.71
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.38
LogP ≤ 512.71
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5,6-bis[(4-benzylphenyl)methoxy]-3-(4-chlorophenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[5,6-bis[(4-benzylphenyl)methoxy]-3-(4-chlorophenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (CID 18364413) is (E)-3-[5,6-bis[(4-benzylphenyl)methoxy]-3-(4-chlorophenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5,6-bis[(4-benzylphenyl)methoxy]-3-(4-chlorophenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[5,6-bis[(4-benzylphenyl)methoxy]-3-(4-chlorophenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is O=C(O)/C(=C/c1sc2cc(OCc3ccc(Cc4ccccc4)cc3)c(OCc3ccc(Cc4ccccc4)cc3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1.
What is the InChIKey of (E)-3-[5,6-bis[(4-benzylphenyl)methoxy]-3-(4-chlorophenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The InChIKey is PDXYWGLLNOZZGN-BJSJXSMNSA-N. The full InChI is InChI=1S/C50H38ClNO5S/c51-41-19-21-42(22-20-41)57-49-44-29-45(55-32-38-15-11-36(12-16-38)27-34-7-3-1-4-8-34)46(56-33-39-17-13-37(14-18-39)28-35-9-5-2-6-10-35)31-47(44)58-48(49)30-43(50(53)54)40-23-25-52-26-24-40/h1-26,29-31H,27-28,32-33H2,(H,53,54)/b43-30+.
What are the key properties of (E)-3-[5,6-bis[(4-benzylphenyl)methoxy]-3-(4-chlorophenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
(E)-3-[5,6-bis[(4-benzylphenyl)methoxy]-3-(4-chlorophenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid has a molecular weight of 800.38 g/mol, XLogP of 12.71, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5,6-bis[(4-benzylphenyl)methoxy]-3-(4-chlorophenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is sourced from PubChem (CID 18364413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).