(E)-4-[3-decoxy-6-[2-hydroxy-2-(3-iodophenyl)ethyl]-2-pyridinyl]but-3-enoic acid

C27H36INO4 — CID 67861636

IUPAC(E)-4-[3-decoxy-6-[2-hydroxy-2-(3-iodophenyl)ethyl]-2-pyridinyl]but-3-enoic acid
SMILESCCCCCCCCCCOc1ccc(CC(O)c2cccc(I)c2)nc1/C=C/CC(=O)O
InChIInChI=1S/C27H36INO4/c1-2-3-4-5-6-7-8-9-18-33-26-17-16-23(29-24(26)14-11-15-27(31)32)20-25(30)21-12-10-13-22(28)19-21/h10-14,16-17,19,25,30H,2-9,15,18,20H2,1H3,(H,31,32)/b14-11+
InChIKeyJVPBWNIEHIHFFT-SDNWHVSQSA-N
MW565.49 g/mol
LogP6.97
Rot. Bonds16

About (E)-4-[3-decoxy-6-[2-hydroxy-2-(3-iodophenyl)ethyl]-2-pyridinyl]but-3-enoic acid

(E)-4-[3-decoxy-6-[2-hydroxy-2-(3-iodophenyl)ethyl]-2-pyridinyl]but-3-enoic acid (PubChem CID 67861636) has the molecular formula C27H36INO4 and a molecular weight of 565.49 g/mol. Its IUPAC name is (E)-4-[3-decoxy-6-[2-hydroxy-2-(3-iodophenyl)ethyl]-2-pyridinyl]but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-decoxy-6-[2-hydroxy-2-(3-iodophenyl)ethyl]-2-pyridinyl]but-3-enoic acid
PubChem CID67861636
Molecular FormulaC27H36INO4
Molecular Weight565.49 g/mol
Exact Mass565.17
IUPAC Name(E)-4-[3-decoxy-6-[2-hydroxy-2-(3-iodophenyl)ethyl]-2-pyridinyl]but-3-enoic acid
SMILESCCCCCCCCCCOc1ccc(CC(O)c2cccc(I)c2)nc1/C=C/CC(=O)O
InChIInChI=1S/C27H36INO4/c1-2-3-4-5-6-7-8-9-18-33-26-17-16-23(29-24(26)14-11-15-27(31)32)20-25(30)21-12-10-13-22(28)19-21/h10-14,16-17,19,25,30H,2-9,15,18,20H2,1H3,(H,31,32)/b14-11+
InChIKeyJVPBWNIEHIHFFT-SDNWHVSQSA-N
XLogP6.97
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.49
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-decoxy-6-[2-hydroxy-2-(3-iodophenyl)ethyl]-2-pyridinyl]but-3-enoic acid?
The IUPAC name of (E)-4-[3-decoxy-6-[2-hydroxy-2-(3-iodophenyl)ethyl]-2-pyridinyl]but-3-enoic acid (CID 67861636) is (E)-4-[3-decoxy-6-[2-hydroxy-2-(3-iodophenyl)ethyl]-2-pyridinyl]but-3-enoic acid.
What is the SMILES notation for (E)-4-[3-decoxy-6-[2-hydroxy-2-(3-iodophenyl)ethyl]-2-pyridinyl]but-3-enoic acid?
The canonical SMILES for (E)-4-[3-decoxy-6-[2-hydroxy-2-(3-iodophenyl)ethyl]-2-pyridinyl]but-3-enoic acid is CCCCCCCCCCOc1ccc(CC(O)c2cccc(I)c2)nc1/C=C/CC(=O)O.
What is the InChIKey of (E)-4-[3-decoxy-6-[2-hydroxy-2-(3-iodophenyl)ethyl]-2-pyridinyl]but-3-enoic acid?
The InChIKey is JVPBWNIEHIHFFT-SDNWHVSQSA-N. The full InChI is InChI=1S/C27H36INO4/c1-2-3-4-5-6-7-8-9-18-33-26-17-16-23(29-24(26)14-11-15-27(31)32)20-25(30)21-12-10-13-22(28)19-21/h10-14,16-17,19,25,30H,2-9,15,18,20H2,1H3,(H,31,32)/b14-11+.
What are the key properties of (E)-4-[3-decoxy-6-[2-hydroxy-2-(3-iodophenyl)ethyl]-2-pyridinyl]but-3-enoic acid?
(E)-4-[3-decoxy-6-[2-hydroxy-2-(3-iodophenyl)ethyl]-2-pyridinyl]but-3-enoic acid has a molecular weight of 565.49 g/mol, XLogP of 6.97, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-decoxy-6-[2-hydroxy-2-(3-iodophenyl)ethyl]-2-pyridinyl]but-3-enoic acid is sourced from PubChem (CID 67861636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).