[3-(4-acetyloxy-3,5-dibromobenzoyl)-2-(1-bromoethyl)-4,5,7-trideuterio-1-benzofuran-6-yl] acetate;[3-(4-acetyloxy-3,5-dibromobenzoyl)-4,5,7-trideuterio-2-ethyl-1-benzofuran-6-yl] acetate

C42H31Br5O12 — CID 167660892

IUPAC[3-(4-acetyloxy-3,5-dibromobenzoyl)-2-(1-bromoethyl)-4,5,7-trideuterio-1-benzofuran-6-yl] acetate;[3-(4-acetyloxy-3,5-dibromobenzoyl)-4,5,7-trideuterio-2-ethyl-1-benzofuran-6-yl] acetate
SMILES[2H]c1c(OC(C)=O)c([2H])c2oc(C(C)Br)c(C(=O)c3cc(Br)c(OC(C)=O)c(Br)c3)c2c1[2H].[2H]c1c(OC(C)=O)c([2H])c2oc(CC)c(C(=O)c3cc(Br)c(OC(C)=O)c(Br)c3)c2c1[2H]
InChIInChI=1S/C21H15Br3O6.C21H16Br2O6/c1-9(22)20-18(14-5-4-13(28-10(2)25)8-17(14)30-20)19(27)12-6-15(23)21(16(24)7-12)29-11(3)26;1-4-17-19(14-6-5-13(27-10(2)24)9-18(14)29-17)20(26)12-7-15(22)21(16(23)8-12)28-11(3)25/h4-9H,1-3H3;5-9H,4H2,1-3H3/i4D,5D,8D;5D,6D,9D
InChIKeyRYFJBCUHMWNNPS-NYXWDHLSSA-N
MW1133.25 g/mol
LogP12.10
Rot. Bonds10

About [3-(4-acetyloxy-3,5-dibromobenzoyl)-2-(1-bromoethyl)-4,5,7-trideuterio-1-benzofuran-6-yl] acetate;[3-(4-acetyloxy-3,5-dibromobenzoyl)-4,5,7-trideuterio-2-ethyl-1-benzofuran-6-yl] acetate

[3-(4-acetyloxy-3,5-dibromobenzoyl)-2-(1-bromoethyl)-4,5,7-trideuterio-1-benzofuran-6-yl] acetate;[3-(4-acetyloxy-3,5-dibromobenzoyl)-4,5,7-trideuterio-2-ethyl-1-benzofuran-6-yl] acetate (PubChem CID 167660892) has the molecular formula C42H31Br5O12 and a molecular weight of 1133.25 g/mol. Its IUPAC name is [3-(4-acetyloxy-3,5-dibromobenzoyl)-2-(1-bromoethyl)-4,5,7-trideuterio-1-benzofuran-6-yl] acetate;[3-(4-acetyloxy-3,5-dibromobenzoyl)-4,5,7-trideuterio-2-ethyl-1-benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[3-(4-acetyloxy-3,5-dibromobenzoyl)-2-(1-bromoethyl)-4,5,7-trideuterio-1-benzofuran-6-yl] acetate;[3-(4-acetyloxy-3,5-dibromobenzoyl)-4,5,7-trideuterio-2-ethyl-1-benzofuran-6-yl] acetate
PubChem CID167660892
Molecular FormulaC42H31Br5O12
Molecular Weight1133.25 g/mol
Exact Mass1127.81
IUPAC Name[3-(4-acetyloxy-3,5-dibromobenzoyl)-2-(1-bromoethyl)-4,5,7-trideuterio-1-benzofuran-6-yl] acetate;[3-(4-acetyloxy-3,5-dibromobenzoyl)-4,5,7-trideuterio-2-ethyl-1-benzofuran-6-yl] acetate
SMILES[2H]c1c(OC(C)=O)c([2H])c2oc(C(C)Br)c(C(=O)c3cc(Br)c(OC(C)=O)c(Br)c3)c2c1[2H].[2H]c1c(OC(C)=O)c([2H])c2oc(CC)c(C(=O)c3cc(Br)c(OC(C)=O)c(Br)c3)c2c1[2H]
InChIInChI=1S/C21H15Br3O6.C21H16Br2O6/c1-9(22)20-18(14-5-4-13(28-10(2)25)8-17(14)30-20)19(27)12-6-15(23)21(16(24)7-12)29-11(3)26;1-4-17-19(14-6-5-13(27-10(2)24)9-18(14)29-17)20(26)12-7-15(22)21(16(23)8-12)28-11(3)25/h4-9H,1-3H3;5-9H,4H2,1-3H3/i4D,5D,8D;5D,6D,9D
InChIKeyRYFJBCUHMWNNPS-NYXWDHLSSA-N
XLogP12.10
TPSA165.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.25
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-(4-acetyloxy-3,5-dibromobenzoyl)-2-(1-bromoethyl)-4,5,7-trideuterio-1-benzofuran-6-yl] acetate;[3-(4-acetyloxy-3,5-dibromobenzoyl)-4,5,7-trideuterio-2-ethyl-1-benzofuran-6-yl] acetate with MolForge

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Related Compounds

CID 160722604
CID 160722604
[2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate
CID 146659751
(3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone
CID 167562014
[2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate
CID 169438137
(3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone
CID 169442050
(4-methoxyphenyl)-(4,5,6,7-tetradeuterio-2-ethyl-1-benzofuran-3-yl)methanone
CID 155287233
(6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512090
(5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512091
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen
CID 158208246
CID 155723378
CID 155723378
[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate
CID 157451259
(3,5-dibromo-4-methylphenyl)-[4,6-dideuterio-2-(1-fluoroethyl)-1-benzofuran-3-yl]methanone
CID 161252067

Frequently Asked Questions

What is the IUPAC name of [3-(4-acetyloxy-3,5-dibromobenzoyl)-2-(1-bromoethyl)-4,5,7-trideuterio-1-benzofuran-6-yl] acetate;[3-(4-acetyloxy-3,5-dibromobenzoyl)-4,5,7-trideuterio-2-ethyl-1-benzofuran-6-yl] acetate?
The IUPAC name of [3-(4-acetyloxy-3,5-dibromobenzoyl)-2-(1-bromoethyl)-4,5,7-trideuterio-1-benzofuran-6-yl] acetate;[3-(4-acetyloxy-3,5-dibromobenzoyl)-4,5,7-trideuterio-2-ethyl-1-benzofuran-6-yl] acetate (CID 167660892) is [3-(4-acetyloxy-3,5-dibromobenzoyl)-2-(1-bromoethyl)-4,5,7-trideuterio-1-benzofuran-6-yl] acetate;[3-(4-acetyloxy-3,5-dibromobenzoyl)-4,5,7-trideuterio-2-ethyl-1-benzofuran-6-yl] acetate.
What is the SMILES notation for [3-(4-acetyloxy-3,5-dibromobenzoyl)-2-(1-bromoethyl)-4,5,7-trideuterio-1-benzofuran-6-yl] acetate;[3-(4-acetyloxy-3,5-dibromobenzoyl)-4,5,7-trideuterio-2-ethyl-1-benzofuran-6-yl] acetate?
The canonical SMILES for [3-(4-acetyloxy-3,5-dibromobenzoyl)-2-(1-bromoethyl)-4,5,7-trideuterio-1-benzofuran-6-yl] acetate;[3-(4-acetyloxy-3,5-dibromobenzoyl)-4,5,7-trideuterio-2-ethyl-1-benzofuran-6-yl] acetate is [2H]c1c(OC(C)=O)c([2H])c2oc(C(C)Br)c(C(=O)c3cc(Br)c(OC(C)=O)c(Br)c3)c2c1[2H].[2H]c1c(OC(C)=O)c([2H])c2oc(CC)c(C(=O)c3cc(Br)c(OC(C)=O)c(Br)c3)c2c1[2H].
What is the InChIKey of [3-(4-acetyloxy-3,5-dibromobenzoyl)-2-(1-bromoethyl)-4,5,7-trideuterio-1-benzofuran-6-yl] acetate;[3-(4-acetyloxy-3,5-dibromobenzoyl)-4,5,7-trideuterio-2-ethyl-1-benzofuran-6-yl] acetate?
The InChIKey is RYFJBCUHMWNNPS-NYXWDHLSSA-N. The full InChI is InChI=1S/C21H15Br3O6.C21H16Br2O6/c1-9(22)20-18(14-5-4-13(28-10(2)25)8-17(14)30-20)19(27)12-6-15(23)21(16(24)7-12)29-11(3)26;1-4-17-19(14-6-5-13(27-10(2)24)9-18(14)29-17)20(26)12-7-15(22)21(16(23)8-12)28-11(3)25/h4-9H,1-3H3;5-9H,4H2,1-3H3/i4D,5D,8D;5D,6D,9D.
What are the key properties of [3-(4-acetyloxy-3,5-dibromobenzoyl)-2-(1-bromoethyl)-4,5,7-trideuterio-1-benzofuran-6-yl] acetate;[3-(4-acetyloxy-3,5-dibromobenzoyl)-4,5,7-trideuterio-2-ethyl-1-benzofuran-6-yl] acetate?
[3-(4-acetyloxy-3,5-dibromobenzoyl)-2-(1-bromoethyl)-4,5,7-trideuterio-1-benzofuran-6-yl] acetate;[3-(4-acetyloxy-3,5-dibromobenzoyl)-4,5,7-trideuterio-2-ethyl-1-benzofuran-6-yl] acetate has a molecular weight of 1133.25 g/mol, XLogP of 12.10, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-acetyloxy-3,5-dibromobenzoyl)-2-(1-bromoethyl)-4,5,7-trideuterio-1-benzofuran-6-yl] acetate;[3-(4-acetyloxy-3,5-dibromobenzoyl)-4,5,7-trideuterio-2-ethyl-1-benzofuran-6-yl] acetate is sourced from PubChem (CID 167660892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).