[1-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]pyrrol-2-yl] acetate

C21H19NO4 — CID 174734769

IUPAC[1-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]pyrrol-2-yl] acetate
SMILESCC(=O)Oc1cccn1CC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H19NO4/c1-16(23)26-21-8-5-13-22(21)14-20(24)18-9-11-19(12-10-18)25-15-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3
InChIKeyNGCYVBVPHNEITP-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.88
Rot. Bonds7

About [1-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]pyrrol-2-yl] acetate

[1-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]pyrrol-2-yl] acetate (PubChem CID 174734769) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is [1-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]pyrrol-2-yl] acetate.

Molecular Properties

Compound Name[1-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]pyrrol-2-yl] acetate
PubChem CID174734769
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name[1-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]pyrrol-2-yl] acetate
SMILESCC(=O)Oc1cccn1CC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H19NO4/c1-16(23)26-21-8-5-13-22(21)14-20(24)18-9-11-19(12-10-18)25-15-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3
InChIKeyNGCYVBVPHNEITP-UHFFFAOYSA-N
XLogP3.88
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-acetyloxybenzoate
CID 1009884
2-amino-1-(4-phenylmethoxyphenyl)ethanone
CID 14579463
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462
1-(3-methylbut-2-en-2-yl)-4-phenylmethoxybenzene
CID 174702453
4-phenylmethoxybenzoic acid
CID 68896574
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
2-(3-methylpiperidin-1-yl)-1-(4-phenylmethoxyphenyl)ethanone
CID 82051816
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
4-phenylmethoxybenzoyl fluoride
CID 154719359
N-methyl-4-phenylmethoxybenzamide
CID 2996745

Frequently Asked Questions

What is the IUPAC name of [1-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]pyrrol-2-yl] acetate?
The IUPAC name of [1-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]pyrrol-2-yl] acetate (CID 174734769) is [1-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]pyrrol-2-yl] acetate.
What is the SMILES notation for [1-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]pyrrol-2-yl] acetate?
The canonical SMILES for [1-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]pyrrol-2-yl] acetate is CC(=O)Oc1cccn1CC(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [1-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]pyrrol-2-yl] acetate?
The InChIKey is NGCYVBVPHNEITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-16(23)26-21-8-5-13-22(21)14-20(24)18-9-11-19(12-10-18)25-15-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3.
What are the key properties of [1-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]pyrrol-2-yl] acetate?
[1-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]pyrrol-2-yl] acetate has a molecular weight of 349.39 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]pyrrol-2-yl] acetate is sourced from PubChem (CID 174734769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).