methyl 2,4-dimethyl-5-[2-(3-pyrrol-1-ylbenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate

C22H22N2O5 — CID 18199746

IUPACmethyl 2,4-dimethyl-5-[2-(3-pyrrol-1-ylbenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cccc(-n3cccc3)c2)c1C
InChIInChI=1S/C22H22N2O5/c1-13-18(22(27)28-4)14(2)23-19(13)20(25)15(3)29-21(26)16-8-7-9-17(12-16)24-10-5-6-11-24/h5-12,15,23H,1-4H3
InChIKeyPPLKFLXVDJJRRL-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.64
Rot. Bonds6

About methyl 2,4-dimethyl-5-[2-(3-pyrrol-1-ylbenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-(3-pyrrol-1-ylbenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 18199746) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-(3-pyrrol-1-ylbenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[2-(3-pyrrol-1-ylbenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
PubChem CID18199746
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Namemethyl 2,4-dimethyl-5-[2-(3-pyrrol-1-ylbenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cccc(-n3cccc3)c2)c1C
InChIInChI=1S/C22H22N2O5/c1-13-18(22(27)28-4)14(2)23-19(13)20(25)15(3)29-21(26)16-8-7-9-17(12-16)24-10-5-6-11-24/h5-12,15,23H,1-4H3
InChIKeyPPLKFLXVDJJRRL-UHFFFAOYSA-N
XLogP3.64
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[(2S)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986108
methyl 5-[(2R)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986107
methyl 5-[(2S)-2-[3-(difluoromethoxy)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7985305
methyl 5-[(2R)-2-[3-(difluoromethoxy)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7985304
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-[(2R)-2-(3,5-dimethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8536159
methyl 5-[2-(3,4-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525008
methyl 5-[(2S)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7275051
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 8648383
methyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7862020
methyl 5-[(2S)-2-(3,5-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8528651
methyl 5-[2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16524938

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-(3-pyrrol-1-ylbenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[2-(3-pyrrol-1-ylbenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate (CID 18199746) is methyl 2,4-dimethyl-5-[2-(3-pyrrol-1-ylbenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[2-(3-pyrrol-1-ylbenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[2-(3-pyrrol-1-ylbenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cccc(-n3cccc3)c2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[2-(3-pyrrol-1-ylbenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is PPLKFLXVDJJRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-13-18(22(27)28-4)14(2)23-19(13)20(25)15(3)29-21(26)16-8-7-9-17(12-16)24-10-5-6-11-24/h5-12,15,23H,1-4H3.
What are the key properties of methyl 2,4-dimethyl-5-[2-(3-pyrrol-1-ylbenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[2-(3-pyrrol-1-ylbenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[2-(3-pyrrol-1-ylbenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 18199746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).