[2-(7-acetyloxy-4-chloro-1-benzofuran-2-carbonyl)-4-chloro-1-benzofuran-7-yl] acetate

C21H12Cl2O7 — CID 13471350

IUPAC[2-(7-acetyloxy-4-chloro-1-benzofuran-2-carbonyl)-4-chloro-1-benzofuran-7-yl] acetate
SMILESCC(=O)Oc1ccc(Cl)c2cc(C(=O)c3cc4c(Cl)ccc(OC(C)=O)c4o3)oc12
InChIInChI=1S/C21H12Cl2O7/c1-9(24)27-15-5-3-13(22)11-7-17(29-20(11)15)19(26)18-8-12-14(23)4-6-16(21(12)30-18)28-10(2)25/h3-8H,1-2H3
InChIKeyYMJJHFIAQFTYSX-UHFFFAOYSA-N
MW447.23 g/mol
LogP5.57
Rot. Bonds4

About [2-(7-acetyloxy-4-chloro-1-benzofuran-2-carbonyl)-4-chloro-1-benzofuran-7-yl] acetate

[2-(7-acetyloxy-4-chloro-1-benzofuran-2-carbonyl)-4-chloro-1-benzofuran-7-yl] acetate (PubChem CID 13471350) has the molecular formula C21H12Cl2O7 and a molecular weight of 447.23 g/mol. Its IUPAC name is [2-(7-acetyloxy-4-chloro-1-benzofuran-2-carbonyl)-4-chloro-1-benzofuran-7-yl] acetate.

Molecular Properties

Compound Name[2-(7-acetyloxy-4-chloro-1-benzofuran-2-carbonyl)-4-chloro-1-benzofuran-7-yl] acetate
PubChem CID13471350
Molecular FormulaC21H12Cl2O7
Molecular Weight447.23 g/mol
Exact Mass446.00
IUPAC Name[2-(7-acetyloxy-4-chloro-1-benzofuran-2-carbonyl)-4-chloro-1-benzofuran-7-yl] acetate
SMILESCC(=O)Oc1ccc(Cl)c2cc(C(=O)c3cc4c(Cl)ccc(OC(C)=O)c4o3)oc12
InChIInChI=1S/C21H12Cl2O7/c1-9(24)27-15-5-3-13(22)11-7-17(29-20(11)15)19(26)18-8-12-14(23)4-6-16(21(12)30-18)28-10(2)25/h3-8H,1-2H3
InChIKeyYMJJHFIAQFTYSX-UHFFFAOYSA-N
XLogP5.57
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.23
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dichloro-3-methoxyphenyl) acetate
CID 57203396
(2-chloro-5-ethylphenyl) acetate
CID 142057542
(2-acetyl-9-acetyloxybenzo[f][1]benzofuran-4-yl) acetate
CID 66546825
(5-acetyl-2-methylfuran-3-yl) acetate
CID 174700084
[4-(aminomethyl)-2-chlorophenyl] acetate
CID 174881739
(2,4-diacetyloxy-3,5-dichlorophenyl) acetate
CID 100914001
[4-chloro-2-(chloromethyl)phenyl] acetate
CID 13254480
(4-chloro-1-benzofuran-2-yl)-(2-methoxy-5-methylphenyl)methanone
CID 114321301
(6-methyl-2-oxopyran-3-yl) acetate
CID 123886346
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
(4-acetyloxyfuran-3-yl) acetate
CID 159892676
[4-[(4-acetyloxy-3-methylphenyl)-(3,4-dichlorophenyl)methyl]-2-methylphenyl] acetate
CID 110175364

Frequently Asked Questions

What is the IUPAC name of [2-(7-acetyloxy-4-chloro-1-benzofuran-2-carbonyl)-4-chloro-1-benzofuran-7-yl] acetate?
The IUPAC name of [2-(7-acetyloxy-4-chloro-1-benzofuran-2-carbonyl)-4-chloro-1-benzofuran-7-yl] acetate (CID 13471350) is [2-(7-acetyloxy-4-chloro-1-benzofuran-2-carbonyl)-4-chloro-1-benzofuran-7-yl] acetate.
What is the SMILES notation for [2-(7-acetyloxy-4-chloro-1-benzofuran-2-carbonyl)-4-chloro-1-benzofuran-7-yl] acetate?
The canonical SMILES for [2-(7-acetyloxy-4-chloro-1-benzofuran-2-carbonyl)-4-chloro-1-benzofuran-7-yl] acetate is CC(=O)Oc1ccc(Cl)c2cc(C(=O)c3cc4c(Cl)ccc(OC(C)=O)c4o3)oc12.
What is the InChIKey of [2-(7-acetyloxy-4-chloro-1-benzofuran-2-carbonyl)-4-chloro-1-benzofuran-7-yl] acetate?
The InChIKey is YMJJHFIAQFTYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2O7/c1-9(24)27-15-5-3-13(22)11-7-17(29-20(11)15)19(26)18-8-12-14(23)4-6-16(21(12)30-18)28-10(2)25/h3-8H,1-2H3.
What are the key properties of [2-(7-acetyloxy-4-chloro-1-benzofuran-2-carbonyl)-4-chloro-1-benzofuran-7-yl] acetate?
[2-(7-acetyloxy-4-chloro-1-benzofuran-2-carbonyl)-4-chloro-1-benzofuran-7-yl] acetate has a molecular weight of 447.23 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-acetyloxy-4-chloro-1-benzofuran-2-carbonyl)-4-chloro-1-benzofuran-7-yl] acetate is sourced from PubChem (CID 13471350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).