3-methoxy-4-(2-pyridin-2-ylpropan-2-yloxy)benzoic acid

C16H17NO4 — CID 117053458

IUPAC3-methoxy-4-(2-pyridin-2-ylpropan-2-yloxy)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OC(C)(C)c1ccccn1
InChIInChI=1S/C16H17NO4/c1-16(2,14-6-4-5-9-17-14)21-12-8-7-11(15(18)19)10-13(12)20-3/h4-10H,1-3H3,(H,18,19)
InChIKeyCLQLWLUHMGMJOX-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.10
Rot. Bonds5

About 3-methoxy-4-(2-pyridin-2-ylpropan-2-yloxy)benzoic acid

3-methoxy-4-(2-pyridin-2-ylpropan-2-yloxy)benzoic acid (PubChem CID 117053458) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-methoxy-4-(2-pyridin-2-ylpropan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(2-pyridin-2-ylpropan-2-yloxy)benzoic acid
PubChem CID117053458
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name3-methoxy-4-(2-pyridin-2-ylpropan-2-yloxy)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OC(C)(C)c1ccccn1
InChIInChI=1S/C16H17NO4/c1-16(2,14-6-4-5-9-17-14)21-12-8-7-11(15(18)19)10-13(12)20-3/h4-10H,1-3H3,(H,18,19)
InChIKeyCLQLWLUHMGMJOX-UHFFFAOYSA-N
XLogP3.10
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-methoxy-4-(1-pyridin-2-ylethoxy)benzoic acid
CID 117053449
1-[3-methoxy-2-(2-pyridin-2-ylpropan-2-yloxy)phenyl]ethanone
CID 117052429
3-methoxy-4-(pyridin-2-ylmethyl)benzoic acid
CID 177288276
4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid
CID 121440196
2-(2-pyridin-2-ylpropan-2-yloxy)aniline
CID 117095525
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
methyl 2-methyl-2-pyridin-2-ylpropanoate
CID 58077167
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
4-(2-aminophenoxy)-3-methoxybenzoic acid
CID 69280746
pyridin-2-yl 3,4-dimethoxybenzoate
CID 35206042

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-pyridin-2-ylpropan-2-yloxy)benzoic acid?
The IUPAC name of 3-methoxy-4-(2-pyridin-2-ylpropan-2-yloxy)benzoic acid (CID 117053458) is 3-methoxy-4-(2-pyridin-2-ylpropan-2-yloxy)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(2-pyridin-2-ylpropan-2-yloxy)benzoic acid?
The canonical SMILES for 3-methoxy-4-(2-pyridin-2-ylpropan-2-yloxy)benzoic acid is COc1cc(C(=O)O)ccc1OC(C)(C)c1ccccn1.
What is the InChIKey of 3-methoxy-4-(2-pyridin-2-ylpropan-2-yloxy)benzoic acid?
The InChIKey is CLQLWLUHMGMJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-16(2,14-6-4-5-9-17-14)21-12-8-7-11(15(18)19)10-13(12)20-3/h4-10H,1-3H3,(H,18,19).
What are the key properties of 3-methoxy-4-(2-pyridin-2-ylpropan-2-yloxy)benzoic acid?
3-methoxy-4-(2-pyridin-2-ylpropan-2-yloxy)benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-pyridin-2-ylpropan-2-yloxy)benzoic acid is sourced from PubChem (CID 117053458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).