(E)-4-[3-dodecoxy-6-[2-(3-methoxycarbonylphenyl)-2-sulfoethyl]-2-pyridinyl]but-3-enoic acid

C31H43NO8S — CID 174317966

IUPAC(E)-4-[3-dodecoxy-6-[2-(3-methoxycarbonylphenyl)-2-sulfoethyl]-2-pyridinyl]but-3-enoic acid
SMILESCCCCCCCCCCCCOc1ccc(CC(c2cccc(C(=O)OC)c2)S(=O)(=O)O)nc1/C=C/CC(=O)O
InChIInChI=1S/C31H43NO8S/c1-3-4-5-6-7-8-9-10-11-12-21-40-28-20-19-26(32-27(28)17-14-18-30(33)34)23-29(41(36,37)38)24-15-13-16-25(22-24)31(35)39-2/h13-17,19-20,22,29H,3-12,18,21,23H2,1-2H3,(H,33,34)(H,36,37,38)/b17-14+
InChIKeyJJKSIYYDSXPFOM-SAPNQHFASA-N
MW589.75 g/mol
LogP6.83
Rot. Bonds20

About (E)-4-[3-dodecoxy-6-[2-(3-methoxycarbonylphenyl)-2-sulfoethyl]-2-pyridinyl]but-3-enoic acid

(E)-4-[3-dodecoxy-6-[2-(3-methoxycarbonylphenyl)-2-sulfoethyl]-2-pyridinyl]but-3-enoic acid (PubChem CID 174317966) has the molecular formula C31H43NO8S and a molecular weight of 589.75 g/mol. Its IUPAC name is (E)-4-[3-dodecoxy-6-[2-(3-methoxycarbonylphenyl)-2-sulfoethyl]-2-pyridinyl]but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-dodecoxy-6-[2-(3-methoxycarbonylphenyl)-2-sulfoethyl]-2-pyridinyl]but-3-enoic acid
PubChem CID174317966
Molecular FormulaC31H43NO8S
Molecular Weight589.75 g/mol
Exact Mass589.27
IUPAC Name(E)-4-[3-dodecoxy-6-[2-(3-methoxycarbonylphenyl)-2-sulfoethyl]-2-pyridinyl]but-3-enoic acid
SMILESCCCCCCCCCCCCOc1ccc(CC(c2cccc(C(=O)OC)c2)S(=O)(=O)O)nc1/C=C/CC(=O)O
InChIInChI=1S/C31H43NO8S/c1-3-4-5-6-7-8-9-10-11-12-21-40-28-20-19-26(32-27(28)17-14-18-30(33)34)23-29(41(36,37)38)24-15-13-16-25(22-24)31(35)39-2/h13-17,19-20,22,29H,3-12,18,21,23H2,1-2H3,(H,33,34)(H,36,37,38)/b17-14+
InChIKeyJJKSIYYDSXPFOM-SAPNQHFASA-N
XLogP6.83
TPSA140.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.75
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-dodecoxy-6-[2-(3-methoxycarbonylphenyl)-2-sulfoethyl]-2-pyridinyl]but-3-enoic acid?
The IUPAC name of (E)-4-[3-dodecoxy-6-[2-(3-methoxycarbonylphenyl)-2-sulfoethyl]-2-pyridinyl]but-3-enoic acid (CID 174317966) is (E)-4-[3-dodecoxy-6-[2-(3-methoxycarbonylphenyl)-2-sulfoethyl]-2-pyridinyl]but-3-enoic acid.
What is the SMILES notation for (E)-4-[3-dodecoxy-6-[2-(3-methoxycarbonylphenyl)-2-sulfoethyl]-2-pyridinyl]but-3-enoic acid?
The canonical SMILES for (E)-4-[3-dodecoxy-6-[2-(3-methoxycarbonylphenyl)-2-sulfoethyl]-2-pyridinyl]but-3-enoic acid is CCCCCCCCCCCCOc1ccc(CC(c2cccc(C(=O)OC)c2)S(=O)(=O)O)nc1/C=C/CC(=O)O.
What is the InChIKey of (E)-4-[3-dodecoxy-6-[2-(3-methoxycarbonylphenyl)-2-sulfoethyl]-2-pyridinyl]but-3-enoic acid?
The InChIKey is JJKSIYYDSXPFOM-SAPNQHFASA-N. The full InChI is InChI=1S/C31H43NO8S/c1-3-4-5-6-7-8-9-10-11-12-21-40-28-20-19-26(32-27(28)17-14-18-30(33)34)23-29(41(36,37)38)24-15-13-16-25(22-24)31(35)39-2/h13-17,19-20,22,29H,3-12,18,21,23H2,1-2H3,(H,33,34)(H,36,37,38)/b17-14+.
What are the key properties of (E)-4-[3-dodecoxy-6-[2-(3-methoxycarbonylphenyl)-2-sulfoethyl]-2-pyridinyl]but-3-enoic acid?
(E)-4-[3-dodecoxy-6-[2-(3-methoxycarbonylphenyl)-2-sulfoethyl]-2-pyridinyl]but-3-enoic acid has a molecular weight of 589.75 g/mol, XLogP of 6.83, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-dodecoxy-6-[2-(3-methoxycarbonylphenyl)-2-sulfoethyl]-2-pyridinyl]but-3-enoic acid is sourced from PubChem (CID 174317966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).