[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate

C24H23NO4 — CID 47015404

IUPAC[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc3c4c(cccc24)CC3)c1C
InChIInChI=1S/C24H23NO4/c1-12-20(14(3)26)13(2)25-22(12)23(27)15(4)29-24(28)19-11-10-17-9-8-16-6-5-7-18(19)21(16)17/h5-7,10-11,15,25H,8-9H2,1-4H3
InChIKeyUUVBUNRJGOFTJZ-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.51
Rot. Bonds5

About [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate

[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate (PubChem CID 47015404) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate.

Molecular Properties

Compound Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate
PubChem CID47015404
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc3c4c(cccc24)CC3)c1C
InChIInChI=1S/C24H23NO4/c1-12-20(14(3)26)13(2)25-22(12)23(27)15(4)29-24(28)19-11-10-17-9-8-16-6-5-7-18(19)21(16)17/h5-7,10-11,15,25H,8-9H2,1-4H3
InChIKeyUUVBUNRJGOFTJZ-UHFFFAOYSA-N
XLogP4.51
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 8649636
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8849897
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8978339
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-bromobenzoate
CID 8648119
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 8648383
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 17393578
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40654347
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 8935415
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate
CID 55463268
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8650467
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 8647503

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate?
The IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate (CID 47015404) is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate.
What is the SMILES notation for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate?
The canonical SMILES for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc3c4c(cccc24)CC3)c1C.
What is the InChIKey of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate?
The InChIKey is UUVBUNRJGOFTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-12-20(14(3)26)13(2)25-22(12)23(27)15(4)29-24(28)19-11-10-17-9-8-16-6-5-7-18(19)21(16)17/h5-7,10-11,15,25H,8-9H2,1-4H3.
What are the key properties of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate?
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate is sourced from PubChem (CID 47015404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).