[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate

C22H19NO4 — CID 7444625

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate
SMILESCc1ccc(C)c(C(=O)c2ccccc2C(=O)OCC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C22H19NO4/c1-14-9-10-15(2)18(12-14)21(25)16-6-3-4-7-17(16)22(26)27-13-20(24)19-8-5-11-23-19/h3-12,23H,13H2,1-2H3
InChIKeyRMOIMZJVIOMUSO-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.90
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate (PubChem CID 7444625) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate
PubChem CID7444625
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate
SMILESCc1ccc(C)c(C(=O)c2ccccc2C(=O)OCC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C22H19NO4/c1-14-9-10-15(2)18(12-14)21(25)16-6-3-4-7-17(16)22(26)27-13-20(24)19-8-5-11-23-19/h3-12,23H,13H2,1-2H3
InChIKeyRMOIMZJVIOMUSO-UHFFFAOYSA-N
XLogP3.90
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate
CID 3999225
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 7444568
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 42968395
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 7229445
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate
CID 2565891
[2-(2-bromophenyl)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2345743
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889772
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 7856438
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 8887058
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dihydroxybenzoate
CID 7870759
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 8894072
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 26919223

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate (CID 7444625) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate is Cc1ccc(C)c(C(=O)c2ccccc2C(=O)OCC(=O)c2ccc[nH]2)c1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate?
The InChIKey is RMOIMZJVIOMUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-14-9-10-15(2)18(12-14)21(25)16-6-3-4-7-17(16)22(26)27-13-20(24)19-8-5-11-23-19/h3-12,23H,13H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate has a molecular weight of 361.40 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate is sourced from PubChem (CID 7444625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).