2-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]oxy-N-phenylbenzamide

C24H24N2O4 — CID 8648272

IUPAC2-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]oxy-N-phenylbenzamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Oc2ccccc2C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C24H24N2O4/c1-14-21(16(3)27)15(2)25-22(14)23(28)17(4)30-20-13-9-8-12-19(20)24(29)26-18-10-6-5-7-11-18/h5-13,17,25H,1-4H3,(H,26,29)/t17-/m0/s1
InChIKeyROAUNXQQOQFJJQ-KRWDZBQOSA-N
MW404.47 g/mol
LogP4.74
Rot. Bonds7

About 2-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]oxy-N-phenylbenzamide

2-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]oxy-N-phenylbenzamide (PubChem CID 8648272) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]oxy-N-phenylbenzamide.

Molecular Properties

Compound Name2-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]oxy-N-phenylbenzamide
PubChem CID8648272
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name2-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]oxy-N-phenylbenzamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Oc2ccccc2C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C24H24N2O4/c1-14-21(16(3)27)15(2)25-22(14)23(28)17(4)30-20-13-9-8-12-19(20)24(29)26-18-10-6-5-7-11-18/h5-13,17,25H,1-4H3,(H,26,29)/t17-/m0/s1
InChIKeyROAUNXQQOQFJJQ-KRWDZBQOSA-N
XLogP4.74
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-N-phenylbenzamide
CID 7980882
[(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] benzoate
CID 40699203
N-(4-acetamidophenyl)-2-propan-2-yloxybenzamide
CID 17045479
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 8653257
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
CID 45353757
2-propan-2-yloxy-N-[4-[(2-propan-2-yloxybenzoyl)amino]phenyl]benzamide
CID 17046033
2-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]oxy-N-phenylbenzamide
CID 7980902
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one
CID 17392328
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one
CID 8938836
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651994
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate
CID 8841265

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]oxy-N-phenylbenzamide?
The IUPAC name of 2-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]oxy-N-phenylbenzamide (CID 8648272) is 2-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]oxy-N-phenylbenzamide.
What is the SMILES notation for 2-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]oxy-N-phenylbenzamide?
The canonical SMILES for 2-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]oxy-N-phenylbenzamide is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Oc2ccccc2C(=O)Nc2ccccc2)c1C.
What is the InChIKey of 2-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]oxy-N-phenylbenzamide?
The InChIKey is ROAUNXQQOQFJJQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-14-21(16(3)27)15(2)25-22(14)23(28)17(4)30-20-13-9-8-12-19(20)24(29)26-18-10-6-5-7-11-18/h5-13,17,25H,1-4H3,(H,26,29)/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]oxy-N-phenylbenzamide?
2-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]oxy-N-phenylbenzamide has a molecular weight of 404.47 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]oxy-N-phenylbenzamide is sourced from PubChem (CID 8648272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).