3-[[6-[(E)-2-carboxyethenyl]-5-(4-phenylbutoxy)-2-pyridinyl]methylsulfanylmethyl]benzoic acid

C27H27NO5S — CID 10050724

IUPAC3-[[6-[(E)-2-carboxyethenyl]-5-(4-phenylbutoxy)-2-pyridinyl]methylsulfanylmethyl]benzoic acid
SMILESO=C(O)/C=C/c1nc(CSCc2cccc(C(=O)O)c2)ccc1OCCCCc1ccccc1
InChIInChI=1S/C27H27NO5S/c29-26(30)15-13-24-25(33-16-5-4-9-20-7-2-1-3-8-20)14-12-23(28-24)19-34-18-21-10-6-11-22(17-21)27(31)32/h1-3,6-8,10-15,17H,4-5,9,16,18-19H2,(H,29,30)(H,31,32)/b15-13+
InChIKeyAYQLHLVAMFCCJH-FYWRMAATSA-N
MW477.58 g/mol
LogP5.71
Rot. Bonds13

About 3-[[6-[(E)-2-carboxyethenyl]-5-(4-phenylbutoxy)-2-pyridinyl]methylsulfanylmethyl]benzoic acid

3-[[6-[(E)-2-carboxyethenyl]-5-(4-phenylbutoxy)-2-pyridinyl]methylsulfanylmethyl]benzoic acid (PubChem CID 10050724) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is 3-[[6-[(E)-2-carboxyethenyl]-5-(4-phenylbutoxy)-2-pyridinyl]methylsulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[(E)-2-carboxyethenyl]-5-(4-phenylbutoxy)-2-pyridinyl]methylsulfanylmethyl]benzoic acid
PubChem CID10050724
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Name3-[[6-[(E)-2-carboxyethenyl]-5-(4-phenylbutoxy)-2-pyridinyl]methylsulfanylmethyl]benzoic acid
SMILESO=C(O)/C=C/c1nc(CSCc2cccc(C(=O)O)c2)ccc1OCCCCc1ccccc1
InChIInChI=1S/C27H27NO5S/c29-26(30)15-13-24-25(33-16-5-4-9-20-7-2-1-3-8-20)14-12-23(28-24)19-34-18-21-10-6-11-22(17-21)27(31)32/h1-3,6-8,10-15,17H,4-5,9,16,18-19H2,(H,29,30)(H,31,32)/b15-13+
InChIKeyAYQLHLVAMFCCJH-FYWRMAATSA-N
XLogP5.71
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(E)-2-carboxyethenyl]-5-(4-phenylbutoxy)-2-pyridinyl]methylsulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[6-[(E)-2-carboxyethenyl]-5-(4-phenylbutoxy)-2-pyridinyl]methylsulfanylmethyl]benzoic acid (CID 10050724) is 3-[[6-[(E)-2-carboxyethenyl]-5-(4-phenylbutoxy)-2-pyridinyl]methylsulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[6-[(E)-2-carboxyethenyl]-5-(4-phenylbutoxy)-2-pyridinyl]methylsulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[6-[(E)-2-carboxyethenyl]-5-(4-phenylbutoxy)-2-pyridinyl]methylsulfanylmethyl]benzoic acid is O=C(O)/C=C/c1nc(CSCc2cccc(C(=O)O)c2)ccc1OCCCCc1ccccc1.
What is the InChIKey of 3-[[6-[(E)-2-carboxyethenyl]-5-(4-phenylbutoxy)-2-pyridinyl]methylsulfanylmethyl]benzoic acid?
The InChIKey is AYQLHLVAMFCCJH-FYWRMAATSA-N. The full InChI is InChI=1S/C27H27NO5S/c29-26(30)15-13-24-25(33-16-5-4-9-20-7-2-1-3-8-20)14-12-23(28-24)19-34-18-21-10-6-11-22(17-21)27(31)32/h1-3,6-8,10-15,17H,4-5,9,16,18-19H2,(H,29,30)(H,31,32)/b15-13+.
What are the key properties of 3-[[6-[(E)-2-carboxyethenyl]-5-(4-phenylbutoxy)-2-pyridinyl]methylsulfanylmethyl]benzoic acid?
3-[[6-[(E)-2-carboxyethenyl]-5-(4-phenylbutoxy)-2-pyridinyl]methylsulfanylmethyl]benzoic acid has a molecular weight of 477.58 g/mol, XLogP of 5.71, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(E)-2-carboxyethenyl]-5-(4-phenylbutoxy)-2-pyridinyl]methylsulfanylmethyl]benzoic acid is sourced from PubChem (CID 10050724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).