3-methoxy-2-[[2-methyl-5-(6-methyl-2-pyridinyl)phenyl]methyl]but-2-enoic acid

C19H21NO3 — CID 139879872

IUPAC3-methoxy-2-[[2-methyl-5-(6-methyl-2-pyridinyl)phenyl]methyl]but-2-enoic acid
SMILESCOC(C)=C(Cc1cc(-c2cccc(C)n2)ccc1C)C(=O)O
InChIInChI=1S/C19H21NO3/c1-12-8-9-15(18-7-5-6-13(2)20-18)10-16(12)11-17(19(21)22)14(3)23-4/h5-10H,11H2,1-4H3,(H,21,22)
InChIKeyCIAXZUFXMUCCEO-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.91
Rot. Bonds5

About 3-methoxy-2-[[2-methyl-5-(6-methyl-2-pyridinyl)phenyl]methyl]but-2-enoic acid

3-methoxy-2-[[2-methyl-5-(6-methyl-2-pyridinyl)phenyl]methyl]but-2-enoic acid (PubChem CID 139879872) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-methoxy-2-[[2-methyl-5-(6-methyl-2-pyridinyl)phenyl]methyl]but-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-[[2-methyl-5-(6-methyl-2-pyridinyl)phenyl]methyl]but-2-enoic acid
PubChem CID139879872
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name3-methoxy-2-[[2-methyl-5-(6-methyl-2-pyridinyl)phenyl]methyl]but-2-enoic acid
SMILESCOC(C)=C(Cc1cc(-c2cccc(C)n2)ccc1C)C(=O)O
InChIInChI=1S/C19H21NO3/c1-12-8-9-15(18-7-5-6-13(2)20-18)10-16(12)11-17(19(21)22)14(3)23-4/h5-10H,11H2,1-4H3,(H,21,22)
InChIKeyCIAXZUFXMUCCEO-UHFFFAOYSA-N
XLogP3.91
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-2-methylphenyl]methyl]but-2-enoic acid
CID 139879837
3-methoxy-2-[(2-methyl-5-phenylphenyl)methyl]but-2-enoic acid
CID 139879847
2-(methylaminomethyl)-4-(6-methyl-2-pyridinyl)benzaldehyde
CID 143075299
2-methyl-6-(6-phenyl-2-pyridinyl)pyridine
CID 14698682
2-[2-methyl-5-[3-(4-methylphenyl)phenyl]phenyl]acetic acid
CID 68810177
[4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid
CID 174903712
6-(3-ethyl-4-hydroxyphenyl)pyridine-2-carboxylic acid
CID 174420706
2-(3,4-difluorophenyl)-6-methylpyridine
CID 67475001
2-chloro-4-(6-methyl-2-pyridinyl)phenol
CID 136929172
2,6-bis(3,4-diethylphenyl)pyridine
CID 68719392
2-methyl-6-[6-[2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]ethyl]-2-pyridinyl]pyridine
CID 14148604
methyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate
CID 171545847

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[2-methyl-5-(6-methyl-2-pyridinyl)phenyl]methyl]but-2-enoic acid?
The IUPAC name of 3-methoxy-2-[[2-methyl-5-(6-methyl-2-pyridinyl)phenyl]methyl]but-2-enoic acid (CID 139879872) is 3-methoxy-2-[[2-methyl-5-(6-methyl-2-pyridinyl)phenyl]methyl]but-2-enoic acid.
What is the SMILES notation for 3-methoxy-2-[[2-methyl-5-(6-methyl-2-pyridinyl)phenyl]methyl]but-2-enoic acid?
The canonical SMILES for 3-methoxy-2-[[2-methyl-5-(6-methyl-2-pyridinyl)phenyl]methyl]but-2-enoic acid is COC(C)=C(Cc1cc(-c2cccc(C)n2)ccc1C)C(=O)O.
What is the InChIKey of 3-methoxy-2-[[2-methyl-5-(6-methyl-2-pyridinyl)phenyl]methyl]but-2-enoic acid?
The InChIKey is CIAXZUFXMUCCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-12-8-9-15(18-7-5-6-13(2)20-18)10-16(12)11-17(19(21)22)14(3)23-4/h5-10H,11H2,1-4H3,(H,21,22).
What are the key properties of 3-methoxy-2-[[2-methyl-5-(6-methyl-2-pyridinyl)phenyl]methyl]but-2-enoic acid?
3-methoxy-2-[[2-methyl-5-(6-methyl-2-pyridinyl)phenyl]methyl]but-2-enoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[2-methyl-5-(6-methyl-2-pyridinyl)phenyl]methyl]but-2-enoic acid is sourced from PubChem (CID 139879872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).