2-methoxy-2-[(4-pyridin-2-ylphenyl)methyl]propanedioic acid

C16H15NO5 — CID 135182415

IUPAC2-methoxy-2-[(4-pyridin-2-ylphenyl)methyl]propanedioic acid
SMILESCOC(Cc1ccc(-c2ccccn2)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C16H15NO5/c1-22-16(14(18)19,15(20)21)10-11-5-7-12(8-6-11)13-4-2-3-9-17-13/h2-9H,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyQNQLYGGOMWMTPE-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.85
Rot. Bonds6

About 2-methoxy-2-[(4-pyridin-2-ylphenyl)methyl]propanedioic acid

2-methoxy-2-[(4-pyridin-2-ylphenyl)methyl]propanedioic acid (PubChem CID 135182415) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-methoxy-2-[(4-pyridin-2-ylphenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-methoxy-2-[(4-pyridin-2-ylphenyl)methyl]propanedioic acid
PubChem CID135182415
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name2-methoxy-2-[(4-pyridin-2-ylphenyl)methyl]propanedioic acid
SMILESCOC(Cc1ccc(-c2ccccn2)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C16H15NO5/c1-22-16(14(18)19,15(20)21)10-11-5-7-12(8-6-11)13-4-2-3-9-17-13/h2-9H,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyQNQLYGGOMWMTPE-UHFFFAOYSA-N
XLogP1.85
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4-pyridin-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid
CID 68670040
2-methyl-2-(4-pyridin-2-ylphenoxy)propanoic acid
CID 58589418
2-phenylpyridine;propan-2-one
CID 174845023
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
2-(4-pyridin-2-ylphenyl)acetamide
CID 57447645
tert-butyl N-[2-(4-pyridin-2-ylphenyl)ethyl]carbamate
CID 21027861
2-methoxy-N-(4-pyridin-2-ylphenyl)acetamide
CID 110460506
2-oxo-N-[(4-pyridin-2-ylphenyl)methyl]propanamide
CID 110478301
(4-pyridin-2-ylphenyl)methanesulfinic acid
CID 174730201
tert-butyl N-[1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]carbamate
CID 67775660
ethane;2-(4-propylphenyl)pyridine
CID 158701503
ethyl 3-phenyl-4-(4-pyridin-2-ylphenyl)butanoate
CID 174421102

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-[(4-pyridin-2-ylphenyl)methyl]propanedioic acid?
The IUPAC name of 2-methoxy-2-[(4-pyridin-2-ylphenyl)methyl]propanedioic acid (CID 135182415) is 2-methoxy-2-[(4-pyridin-2-ylphenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-methoxy-2-[(4-pyridin-2-ylphenyl)methyl]propanedioic acid?
The canonical SMILES for 2-methoxy-2-[(4-pyridin-2-ylphenyl)methyl]propanedioic acid is COC(Cc1ccc(-c2ccccn2)cc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-methoxy-2-[(4-pyridin-2-ylphenyl)methyl]propanedioic acid?
The InChIKey is QNQLYGGOMWMTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-22-16(14(18)19,15(20)21)10-11-5-7-12(8-6-11)13-4-2-3-9-17-13/h2-9H,10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-methoxy-2-[(4-pyridin-2-ylphenyl)methyl]propanedioic acid?
2-methoxy-2-[(4-pyridin-2-ylphenyl)methyl]propanedioic acid has a molecular weight of 301.30 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-[(4-pyridin-2-ylphenyl)methyl]propanedioic acid is sourced from PubChem (CID 135182415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).