[2-acetyl-5-(4-chlorophenyl)-1H-pyrrol-3-yl] acetate

C14H12ClNO3 — CID 151960908

IUPAC[2-acetyl-5-(4-chlorophenyl)-1H-pyrrol-3-yl] acetate
SMILESCC(=O)Oc1cc(-c2ccc(Cl)cc2)[nH]c1C(C)=O
InChIInChI=1S/C14H12ClNO3/c1-8(17)14-13(19-9(2)18)7-12(16-14)10-3-5-11(15)6-4-10/h3-7,16H,1-2H3
InChIKeyTYQDYHZLHHANQX-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.46
Rot. Bonds3

About [2-acetyl-5-(4-chlorophenyl)-1H-pyrrol-3-yl] acetate

[2-acetyl-5-(4-chlorophenyl)-1H-pyrrol-3-yl] acetate (PubChem CID 151960908) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is [2-acetyl-5-(4-chlorophenyl)-1H-pyrrol-3-yl] acetate.

Molecular Properties

Compound Name[2-acetyl-5-(4-chlorophenyl)-1H-pyrrol-3-yl] acetate
PubChem CID151960908
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name[2-acetyl-5-(4-chlorophenyl)-1H-pyrrol-3-yl] acetate
SMILESCC(=O)Oc1cc(-c2ccc(Cl)cc2)[nH]c1C(C)=O
InChIInChI=1S/C14H12ClNO3/c1-8(17)14-13(19-9(2)18)7-12(16-14)10-3-5-11(15)6-4-10/h3-7,16H,1-2H3
InChIKeyTYQDYHZLHHANQX-UHFFFAOYSA-N
XLogP3.46
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 100951026
(4-chlorophenyl) acetate
CID 13410
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
[4-(4-chlorophenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl] acetate
CID 175148237
[4-chloro-2-(chloromethyl)phenyl] acetate
CID 13254480
2-(4-chlorophenyl)-6-oxo-1H-pyridine-4-carboxylic acid
CID 79021284
1-[4-(4-chlorophenyl)-2-methoxyphenyl]ethanone
CID 159226869
[4-chloro-2-(trifluoromethyl)phenyl] acetate
CID 118592870
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] acetate
CID 35214415
[5-chloro-2-(2-chloroacetyl)phenyl] acetate
CID 87995855
5-[4-(4-chlorophenyl)phenyl]-1H-pyrrole-2-carboxamide
CID 170693753
[4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate
CID 172815309

Frequently Asked Questions

What is the IUPAC name of [2-acetyl-5-(4-chlorophenyl)-1H-pyrrol-3-yl] acetate?
The IUPAC name of [2-acetyl-5-(4-chlorophenyl)-1H-pyrrol-3-yl] acetate (CID 151960908) is [2-acetyl-5-(4-chlorophenyl)-1H-pyrrol-3-yl] acetate.
What is the SMILES notation for [2-acetyl-5-(4-chlorophenyl)-1H-pyrrol-3-yl] acetate?
The canonical SMILES for [2-acetyl-5-(4-chlorophenyl)-1H-pyrrol-3-yl] acetate is CC(=O)Oc1cc(-c2ccc(Cl)cc2)[nH]c1C(C)=O.
What is the InChIKey of [2-acetyl-5-(4-chlorophenyl)-1H-pyrrol-3-yl] acetate?
The InChIKey is TYQDYHZLHHANQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c1-8(17)14-13(19-9(2)18)7-12(16-14)10-3-5-11(15)6-4-10/h3-7,16H,1-2H3.
What are the key properties of [2-acetyl-5-(4-chlorophenyl)-1H-pyrrol-3-yl] acetate?
[2-acetyl-5-(4-chlorophenyl)-1H-pyrrol-3-yl] acetate has a molecular weight of 277.71 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-5-(4-chlorophenyl)-1H-pyrrol-3-yl] acetate is sourced from PubChem (CID 151960908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).