methyl 4-[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoyloxy]benzoate

C24H23NO5 — CID 23331815

IUPACmethyl 4-[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)C(C)n2c(C)cc(C(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C24H23NO5/c1-15-14-21(22(26)18-8-6-5-7-9-18)16(2)25(15)17(3)23(27)30-20-12-10-19(11-13-20)24(28)29-4/h5-14,17H,1-4H3
InChIKeyCDBQIIXUEMEMQJ-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.29
Rot. Bonds6

About methyl 4-[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoyloxy]benzoate

methyl 4-[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoyloxy]benzoate (PubChem CID 23331815) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 4-[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoyloxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoyloxy]benzoate
PubChem CID23331815
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Namemethyl 4-[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)C(C)n2c(C)cc(C(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C24H23NO5/c1-15-14-21(22(26)18-8-6-5-7-9-18)16(2)25(15)17(3)23(27)30-20-12-10-19(11-13-20)24(28)29-4/h5-14,17H,1-4H3
InChIKeyCDBQIIXUEMEMQJ-UHFFFAOYSA-N
XLogP4.29
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoate
CID 23331820
[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-4-methylpentyl] acetate
CID 54148191
(4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate
CID 11022873
[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-1-phenylpropyl] acetate
CID 23331771
methyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate
CID 7965316
methyl 4-[2-(4-benzoylphenoxy)acetyl]oxybenzoate
CID 8001541
N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 8884375
(4-methoxycarbonylphenyl) 2-methylbenzoate
CID 576739
methyl 4-benzoyl-3-hydroxybenzoate
CID 132545644
methyl 4-methoxycarbonyloxybenzoate
CID 584598
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
CID 157228504
CID 157228504

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoyloxy]benzoate?
The IUPAC name of methyl 4-[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoyloxy]benzoate (CID 23331815) is methyl 4-[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoyloxy]benzoate.
What is the SMILES notation for methyl 4-[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoyloxy]benzoate?
The canonical SMILES for methyl 4-[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoyloxy]benzoate is COC(=O)c1ccc(OC(=O)C(C)n2c(C)cc(C(=O)c3ccccc3)c2C)cc1.
What is the InChIKey of methyl 4-[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoyloxy]benzoate?
The InChIKey is CDBQIIXUEMEMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c1-15-14-21(22(26)18-8-6-5-7-9-18)16(2)25(15)17(3)23(27)30-20-12-10-19(11-13-20)24(28)29-4/h5-14,17H,1-4H3.
What are the key properties of methyl 4-[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoyloxy]benzoate?
methyl 4-[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoyloxy]benzoate has a molecular weight of 405.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoyloxy]benzoate is sourced from PubChem (CID 23331815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).