3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid

C14H15NO5 — CID 79324954

IUPAC3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCOc1cc(OC)c(-c2cc[nH]c2C(=O)O)cc1OC
InChIInChI=1S/C14H15NO5/c1-18-10-7-12(20-3)11(19-2)6-9(10)8-4-5-15-13(8)14(16)17/h4-7,15H,1-3H3,(H,16,17)
InChIKeyFWXBKHGPCXANNT-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.41
Rot. Bonds5

About 3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid

3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 79324954) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
PubChem CID79324954
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCOc1cc(OC)c(-c2cc[nH]c2C(=O)O)cc1OC
InChIInChI=1S/C14H15NO5/c1-18-10-7-12(20-3)11(19-2)6-9(10)8-4-5-15-13(8)14(16)17/h4-7,15H,1-3H3,(H,16,17)
InChIKeyFWXBKHGPCXANNT-UHFFFAOYSA-N
XLogP2.41
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxy-5-methylphenyl)-1H-pyrrole-2-carboxylic acid
CID 82390676
3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid
CID 82390669
3-(3-chloro-4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324952
3-(2-chloro-6-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 104819089
3-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
CID 79325240
3-(2,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324740
3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324812
4,7,11,15,19,23,27,31,35,39,43,45,47,49,51,53,55,57,59,61,63,66-docosamethoxydodecacyclo[40.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37.238,41]hexahexaconta-1(44),2,4,6(64),7,9(63),10(62),11,13(61),14(60),15,17(59),18(58),19,21(57),22(56),23,25(55),26,28,30,32,34,36,38,40,42,45,47,49,51,53,65-tritriacontaene
CID 177477117
4-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 82296194
3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 43150115
4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid
CID 116520138
2-(2,4,5-trimethoxyphenyl)-1,3-oxazole-4-carboxylic acid
CID 62234680

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid (CID 79324954) is 3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid is COc1cc(OC)c(-c2cc[nH]c2C(=O)O)cc1OC.
What is the InChIKey of 3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is FWXBKHGPCXANNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-18-10-7-12(20-3)11(19-2)6-9(10)8-4-5-15-13(8)14(16)17/h4-7,15H,1-3H3,(H,16,17).
What are the key properties of 3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 79324954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).