ethane;6-phenylmethoxypyridine-2,3-dicarboxylic acid

C16H17NO5 — CID 91075341

IUPACethane;6-phenylmethoxypyridine-2,3-dicarboxylic acid
SMILESCC.O=C(O)c1ccc(OCc2ccccc2)nc1C(=O)O
InChIInChI=1S/C14H11NO5.C2H6/c16-13(17)10-6-7-11(15-12(10)14(18)19)20-8-9-4-2-1-3-5-9;1-2/h1-7H,8H2,(H,16,17)(H,18,19);1-2H3
InChIKeyPAHPLOKYEORKJV-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.08
Rot. Bonds5

About ethane;6-phenylmethoxypyridine-2,3-dicarboxylic acid

ethane;6-phenylmethoxypyridine-2,3-dicarboxylic acid (PubChem CID 91075341) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is ethane;6-phenylmethoxypyridine-2,3-dicarboxylic acid.

Molecular Properties

Compound Nameethane;6-phenylmethoxypyridine-2,3-dicarboxylic acid
PubChem CID91075341
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Nameethane;6-phenylmethoxypyridine-2,3-dicarboxylic acid
SMILESCC.O=C(O)c1ccc(OCc2ccccc2)nc1C(=O)O
InChIInChI=1S/C14H11NO5.C2H6/c16-13(17)10-6-7-11(15-12(10)14(18)19)20-8-9-4-2-1-3-5-9;1-2/h1-7H,8H2,(H,16,17)(H,18,19);1-2H3
InChIKeyPAHPLOKYEORKJV-UHFFFAOYSA-N
XLogP3.08
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;4-phenylmethoxyphthalic acid
CID 90802135
4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorobenzoic acid
CID 175422727
2-carboxy-5-phenylmethoxyphenolate
CID 86309199
6-acetamido-3-phenylmethoxypyridine-2-carboxylic acid
CID 15239997
3,6-bis(phenylmethoxy)pyridazine
CID 68982842
ethane;2-(2-methoxy-2-oxoethyl)-4-phenylmethoxybenzoic acid
CID 90976255
4-phenylmethoxy-2-propan-2-ylbenzoic acid
CID 23134235
4-methyl-6-phenylmethoxy-1,5-naphthyridine-3-carboxamide
CID 71152977
4-phenylmethoxy-2-(1-trimethylsilylethyl)benzoic acid
CID 70159916
2-fluoro-6-phenylmethoxypyridin-3-ol
CID 125115954
methyl 2-amino-6-oxo-1H-pyridine-3-carboxylate;methyl 2-amino-6-phenylmethoxypyridine-3-carboxylate
CID 165100400
2-(2-methylpropoxy)-4-phenylmethoxybenzoic acid
CID 10709345

Frequently Asked Questions

What is the IUPAC name of ethane;6-phenylmethoxypyridine-2,3-dicarboxylic acid?
The IUPAC name of ethane;6-phenylmethoxypyridine-2,3-dicarboxylic acid (CID 91075341) is ethane;6-phenylmethoxypyridine-2,3-dicarboxylic acid.
What is the SMILES notation for ethane;6-phenylmethoxypyridine-2,3-dicarboxylic acid?
The canonical SMILES for ethane;6-phenylmethoxypyridine-2,3-dicarboxylic acid is CC.O=C(O)c1ccc(OCc2ccccc2)nc1C(=O)O.
What is the InChIKey of ethane;6-phenylmethoxypyridine-2,3-dicarboxylic acid?
The InChIKey is PAHPLOKYEORKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5.C2H6/c16-13(17)10-6-7-11(15-12(10)14(18)19)20-8-9-4-2-1-3-5-9;1-2/h1-7H,8H2,(H,16,17)(H,18,19);1-2H3.
What are the key properties of ethane;6-phenylmethoxypyridine-2,3-dicarboxylic acid?
ethane;6-phenylmethoxypyridine-2,3-dicarboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-phenylmethoxypyridine-2,3-dicarboxylic acid is sourced from PubChem (CID 91075341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).