3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methoxy]benzoic acid

C28H37NO6 — CID 14977907

IUPAC3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methoxy]benzoic acid
SMILESCCCCCCCCCCCCOc1ccc(COc2cccc(C(=O)O)c2)nc1/C=C/C(=O)O
InChIInChI=1S/C28H37NO6/c1-2-3-4-5-6-7-8-9-10-11-19-34-26-17-15-23(29-25(26)16-18-27(30)31)21-35-24-14-12-13-22(20-24)28(32)33/h12-18,20H,2-11,19,21H2,1H3,(H,30,31)(H,32,33)/b18-16+
InChIKeyLTZUDQFNECYZMB-FBMGVBCBSA-N
MW483.61 g/mol
LogP6.76
Rot. Bonds18

About 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methoxy]benzoic acid

3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methoxy]benzoic acid (PubChem CID 14977907) has the molecular formula C28H37NO6 and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methoxy]benzoic acid
PubChem CID14977907
Molecular FormulaC28H37NO6
Molecular Weight483.61 g/mol
Exact Mass483.26
IUPAC Name3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methoxy]benzoic acid
SMILESCCCCCCCCCCCCOc1ccc(COc2cccc(C(=O)O)c2)nc1/C=C/C(=O)O
InChIInChI=1S/C28H37NO6/c1-2-3-4-5-6-7-8-9-10-11-19-34-26-17-15-23(29-25(26)16-18-27(30)31)21-35-24-14-12-13-22(20-24)28(32)33/h12-18,20H,2-11,19,21H2,1H3,(H,30,31)(H,32,33)/b18-16+
InChIKeyLTZUDQFNECYZMB-FBMGVBCBSA-N
XLogP6.76
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.76
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'}

Analyze 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methoxy]benzoic acid?
The IUPAC name of 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methoxy]benzoic acid (CID 14977907) is 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methoxy]benzoic acid?
The canonical SMILES for 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methoxy]benzoic acid is CCCCCCCCCCCCOc1ccc(COc2cccc(C(=O)O)c2)nc1/C=C/C(=O)O.
What is the InChIKey of 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methoxy]benzoic acid?
The InChIKey is LTZUDQFNECYZMB-FBMGVBCBSA-N. The full InChI is InChI=1S/C28H37NO6/c1-2-3-4-5-6-7-8-9-10-11-19-34-26-17-15-23(29-25(26)16-18-27(30)31)21-35-24-14-12-13-22(20-24)28(32)33/h12-18,20H,2-11,19,21H2,1H3,(H,30,31)(H,32,33)/b18-16+.
What are the key properties of 3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methoxy]benzoic acid?
3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]methoxy]benzoic acid has a molecular weight of 483.61 g/mol, XLogP of 6.76, 18 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-dodecoxy-2-pyridinyl]methoxy]benzoic acid is sourced from PubChem (CID 14977907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).