[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenoxybenzoate

C22H21NO4 — CID 7760740

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenoxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2Oc2ccccc2)c(C)n1C
InChIInChI=1S/C22H21NO4/c1-15-13-19(16(2)23(15)3)20(24)14-26-22(25)18-11-7-8-12-21(18)27-17-9-5-4-6-10-17/h4-13H,14H2,1-3H3
InChIKeyPNIIQVMKZSZIJM-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.47
Rot. Bonds6

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenoxybenzoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenoxybenzoate (PubChem CID 7760740) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenoxybenzoate
PubChem CID7760740
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenoxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2Oc2ccccc2)c(C)n1C
InChIInChI=1S/C22H21NO4/c1-15-13-19(16(2)23(15)3)20(24)14-26-22(25)18-11-7-8-12-21(18)27-17-9-5-4-6-10-17/h4-13H,14H2,1-3H3
InChIKeyPNIIQVMKZSZIJM-UHFFFAOYSA-N
XLogP4.47
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate
CID 18076092
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 16515027
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38909308
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-methoxyphenyl)acetate
CID 7599857
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-methoxyphenoxy)acetate
CID 8913200
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-phenoxybenzoate
CID 7760680
[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenoxybenzoate
CID 3384233
[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891367
[2-(ethylamino)-2-oxoethyl] 2-phenoxybenzoate
CID 2498337
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672678
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 2479945
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825266

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenoxybenzoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenoxybenzoate (CID 7760740) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenoxybenzoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenoxybenzoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenoxybenzoate is Cc1cc(C(=O)COC(=O)c2ccccc2Oc2ccccc2)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenoxybenzoate?
The InChIKey is PNIIQVMKZSZIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-15-13-19(16(2)23(15)3)20(24)14-26-22(25)18-11-7-8-12-21(18)27-17-9-5-4-6-10-17/h4-13H,14H2,1-3H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenoxybenzoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenoxybenzoate has a molecular weight of 363.41 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenoxybenzoate is sourced from PubChem (CID 7760740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).