2-[(4,6-dimethoxy-2-pyridinyl)oxy]-6-(1H-pyrrol-2-yl)benzoic acid

C18H16N2O5 — CID 70423004

IUPAC2-[(4,6-dimethoxy-2-pyridinyl)oxy]-6-(1H-pyrrol-2-yl)benzoic acid
SMILESCOc1cc(OC)nc(Oc2cccc(-c3ccc[nH]3)c2C(=O)O)c1
InChIInChI=1S/C18H16N2O5/c1-23-11-9-15(24-2)20-16(10-11)25-14-7-3-5-12(17(14)18(21)22)13-6-4-8-19-13/h3-10,19H,1-2H3,(H,21,22)
InChIKeyYMBODHRSRPQTHO-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.58
Rot. Bonds6

About 2-[(4,6-dimethoxy-2-pyridinyl)oxy]-6-(1H-pyrrol-2-yl)benzoic acid

2-[(4,6-dimethoxy-2-pyridinyl)oxy]-6-(1H-pyrrol-2-yl)benzoic acid (PubChem CID 70423004) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[(4,6-dimethoxy-2-pyridinyl)oxy]-6-(1H-pyrrol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-[(4,6-dimethoxy-2-pyridinyl)oxy]-6-(1H-pyrrol-2-yl)benzoic acid
PubChem CID70423004
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name2-[(4,6-dimethoxy-2-pyridinyl)oxy]-6-(1H-pyrrol-2-yl)benzoic acid
SMILESCOc1cc(OC)nc(Oc2cccc(-c3ccc[nH]3)c2C(=O)O)c1
InChIInChI=1S/C18H16N2O5/c1-23-11-9-15(24-2)20-16(10-11)25-14-7-3-5-12(17(14)18(21)22)13-6-4-8-19-13/h3-10,19H,1-2H3,(H,21,22)
InChIKeyYMBODHRSRPQTHO-UHFFFAOYSA-N
XLogP3.58
TPSA93.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid
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4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid
CID 44560793
(R)-4''-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)-3-isopropoxybiphenyl-4-carboxylic acid
CID 24895783
US9682968, Example-17-28
CID 90466449
Methanone, (2-(3-((1,1-dimethylethyl)amino)propoxy)phenyl)-1H-indol-4-yl-, monobenzoate
CID 3077189
1h-indole-4-methanol, alpha-(2-(3-((1,1-dimethylethyl)amino)propoxy)phenyl)-, monobenzoate (salt)
CID 3077193
US10329302, Example 169
CID 118414145
[2-[2-(5-hydroxy-1H-indol-3-yl)ethylcarbamoyl]phenyl] acetate
CID 118723540
5-Methoxy-1H-indole-4-carboxylic acid
CID 21857370
2-(2-Carboxy-N-(2-(1H-indol-3-yl)ethyl)ethanimidoyl)-6-methoxybenzoic acid
CID 436848
2-Methoxy-6-[5-(trifluoromethyl)pyridin-2-yl]benzoic acid
CID 67717800
2-(1H-indol-5-yloxy)-6-(trifluoromethyl)benzoic acid
CID 67795457

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethoxy-2-pyridinyl)oxy]-6-(1H-pyrrol-2-yl)benzoic acid?
The IUPAC name of 2-[(4,6-dimethoxy-2-pyridinyl)oxy]-6-(1H-pyrrol-2-yl)benzoic acid (CID 70423004) is 2-[(4,6-dimethoxy-2-pyridinyl)oxy]-6-(1H-pyrrol-2-yl)benzoic acid.
What is the SMILES notation for 2-[(4,6-dimethoxy-2-pyridinyl)oxy]-6-(1H-pyrrol-2-yl)benzoic acid?
The canonical SMILES for 2-[(4,6-dimethoxy-2-pyridinyl)oxy]-6-(1H-pyrrol-2-yl)benzoic acid is COc1cc(OC)nc(Oc2cccc(-c3ccc[nH]3)c2C(=O)O)c1.
What is the InChIKey of 2-[(4,6-dimethoxy-2-pyridinyl)oxy]-6-(1H-pyrrol-2-yl)benzoic acid?
The InChIKey is YMBODHRSRPQTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-23-11-9-15(24-2)20-16(10-11)25-14-7-3-5-12(17(14)18(21)22)13-6-4-8-19-13/h3-10,19H,1-2H3,(H,21,22).
What are the key properties of 2-[(4,6-dimethoxy-2-pyridinyl)oxy]-6-(1H-pyrrol-2-yl)benzoic acid?
2-[(4,6-dimethoxy-2-pyridinyl)oxy]-6-(1H-pyrrol-2-yl)benzoic acid has a molecular weight of 340.34 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethoxy-2-pyridinyl)oxy]-6-(1H-pyrrol-2-yl)benzoic acid is sourced from PubChem (CID 70423004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).