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

C19H21NO4 — CID 139879837

IUPAC3-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-2-methylphenyl]methyl]but-2-enoic acid
SMILESCOC(C)=C(Cc1cc(-c2cccc(OC)n2)ccc1C)C(=O)O
InChIInChI=1S/C19H21NO4/c1-12-8-9-14(17-6-5-7-18(20-17)24-4)10-15(12)11-16(19(21)22)13(2)23-3/h5-10H,11H2,1-4H3,(H,21,22)
InChIKeyJRXOKRBSHSXDIR-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.61
Rot. Bonds6

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

3-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-2-methylphenyl]methyl]but-2-enoic acid (PubChem CID 139879837) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-2-methylphenyl]methyl]but-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-2-methylphenyl]methyl]but-2-enoic acid
PubChem CID139879837
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name3-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-2-methylphenyl]methyl]but-2-enoic acid
SMILESCOC(C)=C(Cc1cc(-c2cccc(OC)n2)ccc1C)C(=O)O
InChIInChI=1S/C19H21NO4/c1-12-8-9-14(17-6-5-7-18(20-17)24-4)10-15(12)11-16(19(21)22)13(2)23-3/h5-10H,11H2,1-4H3,(H,21,22)
InChIKeyJRXOKRBSHSXDIR-UHFFFAOYSA-N
XLogP3.61
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-2-methylphenyl]methyl]but-2-enoic acid?
The IUPAC name of 3-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-2-methylphenyl]methyl]but-2-enoic acid (CID 139879837) is 3-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-2-methylphenyl]methyl]but-2-enoic acid.
What is the SMILES notation for 3-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-2-methylphenyl]methyl]but-2-enoic acid?
The canonical SMILES for 3-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-2-methylphenyl]methyl]but-2-enoic acid is COC(C)=C(Cc1cc(-c2cccc(OC)n2)ccc1C)C(=O)O.
What is the InChIKey of 3-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-2-methylphenyl]methyl]but-2-enoic acid?
The InChIKey is JRXOKRBSHSXDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12-8-9-14(17-6-5-7-18(20-17)24-4)10-15(12)11-16(19(21)22)13(2)23-3/h5-10H,11H2,1-4H3,(H,21,22).
What are the key properties of 3-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-2-methylphenyl]methyl]but-2-enoic acid?
3-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-2-methylphenyl]methyl]but-2-enoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-2-methylphenyl]methyl]but-2-enoic acid is sourced from PubChem (CID 139879837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).