4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C21H25NO5 — CID 16541323

IUPAC4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)c2cc(C)c(C)cc2C)c1C
InChIInChI=1S/C21H25NO5/c1-10-8-12(3)16(9-11(10)2)19(23)15(6)27-21(25)18-13(4)17(14(5)22-18)20(24)26-7/h8-9,15,22H,1-7H3
InChIKeyPTPHFUCPNJAERC-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.77
Rot. Bonds5

About 4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 16541323) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID16541323
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)c2cc(C)c(C)cc2C)c1C
InChIInChI=1S/C21H25NO5/c1-10-8-12(3)16(9-11(10)2)19(23)15(6)27-21(25)18-13(4)17(14(5)22-18)20(24)26-7/h8-9,15,22H,1-7H3
InChIKeyPTPHFUCPNJAERC-UHFFFAOYSA-N
XLogP3.77
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
methyl 5-[2-(3,4-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525008
methyl 5-[(2R)-2-(3,5-dimethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8536159
methyl 5-[(2S)-2-(3,5-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8528651
methyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7862020
methyl 5-[(2S)-2-(3-methoxynaphthalene-2-carbonyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7376933
methyl 5-[(2R)-2-(5-chloro-2-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7291464
methyl 5-[2-(4-ethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525171
methyl 5-[(2S)-2-(4-tert-butylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7891890
methyl 5-[(2S)-2-(2-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7864246
methyl 5-[(2S)-2-(2-chloro-4-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7413357
methyl 5-[2-(2-methoxy-4-methylsulfanylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525095

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 16541323) is 4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)c2cc(C)c(C)cc2C)c1C.
What is the InChIKey of 4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is PTPHFUCPNJAERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-10-8-12(3)16(9-11(10)2)19(23)15(6)27-21(25)18-13(4)17(14(5)22-18)20(24)26-7/h8-9,15,22H,1-7H3.
What are the key properties of 4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 16541323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).