(E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid

C44H48N2O4S — CID 102288920

IUPAC(E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(/C=C(\C#N)C(=O)O)c4c3C3C=CC4CC3)cc2)cc1
InChIInChI=1S/C44H48N2O4S/c1-3-5-7-9-27-49-38-23-19-36(20-24-38)46(37-21-25-39(26-22-37)50-28-10-8-6-4-2)35-17-15-33(16-18-35)43-42-32-13-11-31(12-14-32)41(42)40(51-43)29-34(30-45)44(47)48/h11,13,15-26,29,31-32H,3-10,12,14,27-28H2,1-2H3,(H,47,48)/b34-29+
InChIKeyIMESZNPTNRDXPX-RIHQVDFKSA-N
MW700.94 g/mol
LogP12.33
Rot. Bonds18

About (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid (PubChem CID 102288920) has the molecular formula C44H48N2O4S and a molecular weight of 700.94 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid
PubChem CID102288920
Molecular FormulaC44H48N2O4S
Molecular Weight700.94 g/mol
Exact Mass700.33
IUPAC Name(E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(/C=C(\C#N)C(=O)O)c4c3C3C=CC4CC3)cc2)cc1
InChIInChI=1S/C44H48N2O4S/c1-3-5-7-9-27-49-38-23-19-36(20-24-38)46(37-21-25-39(26-22-37)50-28-10-8-6-4-2)35-17-15-33(16-18-35)43-42-32-13-11-31(12-14-32)41(42)40(51-43)29-34(30-45)44(47)48/h11,13,15-26,29,31-32H,3-10,12,14,27-28H2,1-2H3,(H,47,48)/b34-29+
InChIKeyIMESZNPTNRDXPX-RIHQVDFKSA-N
XLogP12.33
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.94
LogP ≤ 512.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid (CID 102288920) is (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(/C=C(\C#N)C(=O)O)c4c3C3C=CC4CC3)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid?
The InChIKey is IMESZNPTNRDXPX-RIHQVDFKSA-N. The full InChI is InChI=1S/C44H48N2O4S/c1-3-5-7-9-27-49-38-23-19-36(20-24-38)46(37-21-25-39(26-22-37)50-28-10-8-6-4-2)35-17-15-33(16-18-35)43-42-32-13-11-31(12-14-32)41(42)40(51-43)29-34(30-45)44(47)48/h11,13,15-26,29,31-32H,3-10,12,14,27-28H2,1-2H3,(H,47,48)/b34-29+.
What are the key properties of (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid has a molecular weight of 700.94 g/mol, XLogP of 12.33, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid is sourced from PubChem (CID 102288920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).