2-(3,4-diacetyloxy-5-chlorophenyl)acetic acid

C12H11ClO6 — CID 70526780

IUPAC2-(3,4-diacetyloxy-5-chlorophenyl)acetic acid
SMILESCC(=O)Oc1cc(CC(=O)O)cc(Cl)c1OC(C)=O
InChIInChI=1S/C12H11ClO6/c1-6(14)18-10-4-8(5-11(16)17)3-9(13)12(10)19-7(2)15/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyNTZMDNXZUYKDJO-UHFFFAOYSA-N
MW286.67 g/mol
LogP1.82
Rot. Bonds4

About 2-(3,4-diacetyloxy-5-chlorophenyl)acetic acid

2-(3,4-diacetyloxy-5-chlorophenyl)acetic acid (PubChem CID 70526780) has the molecular formula C12H11ClO6 and a molecular weight of 286.67 g/mol. Its IUPAC name is 2-(3,4-diacetyloxy-5-chlorophenyl)acetic acid.

Molecular Properties

Compound Name2-(3,4-diacetyloxy-5-chlorophenyl)acetic acid
PubChem CID70526780
Molecular FormulaC12H11ClO6
Molecular Weight286.67 g/mol
Exact Mass286.02
IUPAC Name2-(3,4-diacetyloxy-5-chlorophenyl)acetic acid
SMILESCC(=O)Oc1cc(CC(=O)O)cc(Cl)c1OC(C)=O
InChIInChI=1S/C12H11ClO6/c1-6(14)18-10-4-8(5-11(16)17)3-9(13)12(10)19-7(2)15/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyNTZMDNXZUYKDJO-UHFFFAOYSA-N
XLogP1.82
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4-diacetyloxy-3,5-dichlorophenyl) acetate
CID 100914001
[4-(aminomethyl)-2,6-dichlorophenyl] acetate
CID 174895620
2-(4-amino-3-chloro-5-methoxyphenyl)acetic acid
CID 91620100
[2,3-diacetyloxy-5-(methoxymethyl)phenyl] acetate
CID 14261267
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
(2-chloro-5-ethylphenyl) acetate
CID 142057542
[4-(aminomethyl)-2-chlorophenyl] acetate
CID 174881739
[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-6-methoxyphenyl] acetate
CID 13103778
2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid
CID 68674202
(2,5-diacetyloxy-3-chlorophenyl)methyl acetate
CID 593738
[2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate
CID 95559504
3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid
CID 82629782

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diacetyloxy-5-chlorophenyl)acetic acid?
The IUPAC name of 2-(3,4-diacetyloxy-5-chlorophenyl)acetic acid (CID 70526780) is 2-(3,4-diacetyloxy-5-chlorophenyl)acetic acid.
What is the SMILES notation for 2-(3,4-diacetyloxy-5-chlorophenyl)acetic acid?
The canonical SMILES for 2-(3,4-diacetyloxy-5-chlorophenyl)acetic acid is CC(=O)Oc1cc(CC(=O)O)cc(Cl)c1OC(C)=O.
What is the InChIKey of 2-(3,4-diacetyloxy-5-chlorophenyl)acetic acid?
The InChIKey is NTZMDNXZUYKDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO6/c1-6(14)18-10-4-8(5-11(16)17)3-9(13)12(10)19-7(2)15/h3-4H,5H2,1-2H3,(H,16,17).
What are the key properties of 2-(3,4-diacetyloxy-5-chlorophenyl)acetic acid?
2-(3,4-diacetyloxy-5-chlorophenyl)acetic acid has a molecular weight of 286.67 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diacetyloxy-5-chlorophenyl)acetic acid is sourced from PubChem (CID 70526780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).