2-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carboxylic acid

C16H19NO3 — CID 82306686

IUPAC2-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)c(C)[nH]2)ccc1OC(C)C
InChIInChI=1S/C16H19NO3/c1-9(2)20-15-6-5-12(7-10(15)3)14-8-13(16(18)19)11(4)17-14/h5-9,17H,1-4H3,(H,18,19)
InChIKeyFKKHSSMDWUZZSX-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.78
Rot. Bonds4

About 2-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carboxylic acid

2-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carboxylic acid (PubChem CID 82306686) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carboxylic acid
PubChem CID82306686
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)c(C)[nH]2)ccc1OC(C)C
InChIInChI=1S/C16H19NO3/c1-9(2)20-15-6-5-12(7-10(15)3)14-8-13(16(18)19)11(4)17-14/h5-9,17H,1-4H3,(H,18,19)
InChIKeyFKKHSSMDWUZZSX-UHFFFAOYSA-N
XLogP3.78
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 4715364
5-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82087076
5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82082007
5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82089274
5-methyl-2-(3-methyl-4-propan-2-yloxyphenyl)-1,3-oxazole-4-carboxylic acid
CID 98019003
5-(1H-indol-5-yl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82388064
5-phenyl-2-propan-2-yloxybenzoic acid
CID 83969126
2-(methylamino)-2-(3-methyl-4-propan-2-yloxyphenyl)acetic acid
CID 82476689
5-(3-cyano-4-propan-2-yloxyphenyl)-1H-imidazole-2-carboxylic acid
CID 162676077
[5-methyl-3-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methanamine
CID 82484193
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
1-(3-methyl-4-propan-2-yloxyphenyl)propan-1-one
CID 82051543

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carboxylic acid (CID 82306686) is 2-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carboxylic acid is Cc1cc(-c2cc(C(=O)O)c(C)[nH]2)ccc1OC(C)C.
What is the InChIKey of 2-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carboxylic acid?
The InChIKey is FKKHSSMDWUZZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-9(2)20-15-6-5-12(7-10(15)3)14-8-13(16(18)19)11(4)17-14/h5-9,17H,1-4H3,(H,18,19).
What are the key properties of 2-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carboxylic acid?
2-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82306686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).