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'}

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Related Compounds

(E)-3-((((6-(2-Carboxyethenyl)-5-((8-(4-methoxyphenyl)octyl)oxy)-2-pyridinyl)methyl)thio)methyl)benzoic acid
CID 6435820
3-Methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate
CID 46910769
8-Methoxy-2-phenylquinoline-4-carboxylic acid
CID 707375
5-(Benzyloxy)pyridine-2-carboxylic acid
CID 18379352
3-Methylbut-2-enyl 4,8-bis(3-methylbut-2-enoxy)quinoline-2-carboxylate
CID 73602831
3-{2-[6-(2-Carboxy-vinyl)-5-decyloxy-pyridin-2-yl]-1-hydroxy-ethyl}-benzoic acid
CID 9826485
3-{6-(2-Carboxy-ethyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 10257351
3-{6-(2-Carboxy-ethyl)-5-[4-(4-methoxy-phenyl)-butoxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 10324028
2-(3-(3-(Quinolin-2-ylmethoxy)phenyl)acryloyl)benzoic acid
CID 10597634
3-{2-[6-(2-Carboxy-ethyl)-5-decyloxy-pyridin-2-yl]-1-hydroxy-ethyl}-benzoic acid
CID 14977894
3-(2-{6-(2-Carboxy-vinyl)-5-[6-(4-methoxy-phenyl)-hexyloxy]-pyridin-2-yl}-1-hydroxy-ethyl)-benzoic acid
CID 14977898
3-[6-(2-Carboxy-vinyl)-5-dodecyloxy-pyridin-2-ylmethanesulfonyl]-benzoic acid
CID 14977946

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).