methyl 4-[2-(2-hydroxybenzoyl)oxybenzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C22H19NO6 — CID 14962112

IUPACmethyl 4-[2-(2-hydroxybenzoyl)oxybenzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1OC(=O)c1ccccc1O
InChIInChI=1S/C22H19NO6/c1-12-18(19(13(2)23-12)22(27)28-3)20(25)15-9-5-7-11-17(15)29-21(26)14-8-4-6-10-16(14)24/h4-11,23-24H,1-3H3
InChIKeyBJNXFXBOEPUYNR-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.57
Rot. Bonds5

About methyl 4-[2-(2-hydroxybenzoyl)oxybenzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

methyl 4-[2-(2-hydroxybenzoyl)oxybenzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 14962112) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is methyl 4-[2-(2-hydroxybenzoyl)oxybenzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(2-hydroxybenzoyl)oxybenzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID14962112
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Namemethyl 4-[2-(2-hydroxybenzoyl)oxybenzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1OC(=O)c1ccccc1O
InChIInChI=1S/C22H19NO6/c1-12-18(19(13(2)23-12)22(27)28-3)20(25)15-9-5-7-11-17(15)29-21(26)14-8-4-6-10-16(14)24/h4-11,23-24H,1-3H3
InChIKeyBJNXFXBOEPUYNR-UHFFFAOYSA-N
XLogP3.57
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-hydroxybenzoyl)oxybenzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[2-(2-hydroxybenzoyl)oxybenzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 14962112) is methyl 4-[2-(2-hydroxybenzoyl)oxybenzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[2-(2-hydroxybenzoyl)oxybenzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[2-(2-hydroxybenzoyl)oxybenzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1OC(=O)c1ccccc1O.
What is the InChIKey of methyl 4-[2-(2-hydroxybenzoyl)oxybenzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is BJNXFXBOEPUYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6/c1-12-18(19(13(2)23-12)22(27)28-3)20(25)15-9-5-7-11-17(15)29-21(26)14-8-4-6-10-16(14)24/h4-11,23-24H,1-3H3.
What are the key properties of methyl 4-[2-(2-hydroxybenzoyl)oxybenzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
methyl 4-[2-(2-hydroxybenzoyl)oxybenzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-hydroxybenzoyl)oxybenzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 14962112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).