3-[2-(4-chlorophenyl)-2-oxoethyl]-3,5-dihydroxy-1H-indol-2-one

C16H12ClNO4 — CID 72735027

IUPAC3-[2-(4-chlorophenyl)-2-oxoethyl]-3,5-dihydroxy-1H-indol-2-one
SMILESO=C(CC1(O)C(=O)Nc2ccc(O)cc21)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO4/c17-10-3-1-9(2-4-10)14(20)8-16(22)12-7-11(19)5-6-13(12)18-15(16)21/h1-7,19,22H,8H2,(H,18,21)
InChIKeyDZGQBOLMKSNZJI-UHFFFAOYSA-N
MW317.73 g/mol
LogP2.46
Rot. Bonds3

About 3-[2-(4-chlorophenyl)-2-oxoethyl]-3,5-dihydroxy-1H-indol-2-one

3-[2-(4-chlorophenyl)-2-oxoethyl]-3,5-dihydroxy-1H-indol-2-one (PubChem CID 72735027) has the molecular formula C16H12ClNO4 and a molecular weight of 317.73 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-oxoethyl]-3,5-dihydroxy-1H-indol-2-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-oxoethyl]-3,5-dihydroxy-1H-indol-2-one
PubChem CID72735027
Molecular FormulaC16H12ClNO4
Molecular Weight317.73 g/mol
Exact Mass317.05
IUPAC Name3-[2-(4-chlorophenyl)-2-oxoethyl]-3,5-dihydroxy-1H-indol-2-one
SMILESO=C(CC1(O)C(=O)Nc2ccc(O)cc21)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO4/c17-10-3-1-9(2-4-10)14(20)8-16(22)12-7-11(19)5-6-13(12)18-15(16)21/h1-7,19,22H,8H2,(H,18,21)
InChIKeyDZGQBOLMKSNZJI-UHFFFAOYSA-N
XLogP2.46
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]-3,5-dihydroxy-1H-indol-2-one?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]-3,5-dihydroxy-1H-indol-2-one (CID 72735027) is 3-[2-(4-chlorophenyl)-2-oxoethyl]-3,5-dihydroxy-1H-indol-2-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-oxoethyl]-3,5-dihydroxy-1H-indol-2-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-oxoethyl]-3,5-dihydroxy-1H-indol-2-one is O=C(CC1(O)C(=O)Nc2ccc(O)cc21)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-oxoethyl]-3,5-dihydroxy-1H-indol-2-one?
The InChIKey is DZGQBOLMKSNZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO4/c17-10-3-1-9(2-4-10)14(20)8-16(22)12-7-11(19)5-6-13(12)18-15(16)21/h1-7,19,22H,8H2,(H,18,21).
What are the key properties of 3-[2-(4-chlorophenyl)-2-oxoethyl]-3,5-dihydroxy-1H-indol-2-one?
3-[2-(4-chlorophenyl)-2-oxoethyl]-3,5-dihydroxy-1H-indol-2-one has a molecular weight of 317.73 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-2-oxoethyl]-3,5-dihydroxy-1H-indol-2-one is sourced from PubChem (CID 72735027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).