[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate

C31H24Br4O4 — CID 3342522

IUPAC[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate
SMILESCC(C)(c1cc(Br)c(OC(=O)Cc2ccccc2)c(Br)c1)c1cc(Br)c(OC(=O)Cc2ccccc2)c(Br)c1
InChIInChI=1S/C31H24Br4O4/c1-31(2,21-15-23(32)29(24(33)16-21)38-27(36)13-19-9-5-3-6-10-19)22-17-25(34)30(26(35)18-22)39-28(37)14-20-11-7-4-8-12-20/h3-12,15-18H,13-14H2,1-2H3
InChIKeyAGFLIEXDKGFMFB-UHFFFAOYSA-N
MW780.14 g/mol
LogP9.36
Rot. Bonds8

About [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate

[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate (PubChem CID 3342522) has the molecular formula C31H24Br4O4 and a molecular weight of 780.14 g/mol. Its IUPAC name is [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate.

Molecular Properties

Compound Name[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate
PubChem CID3342522
Molecular FormulaC31H24Br4O4
Molecular Weight780.14 g/mol
Exact Mass775.84
IUPAC Name[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate
SMILESCC(C)(c1cc(Br)c(OC(=O)Cc2ccccc2)c(Br)c1)c1cc(Br)c(OC(=O)Cc2ccccc2)c(Br)c1
InChIInChI=1S/C31H24Br4O4/c1-31(2,21-15-23(32)29(24(33)16-21)38-27(36)13-19-9-5-3-6-10-19)22-17-25(34)30(26(35)18-22)39-28(37)14-20-11-7-4-8-12-20/h3-12,15-18H,13-14H2,1-2H3
InChIKeyAGFLIEXDKGFMFB-UHFFFAOYSA-N
XLogP9.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.14
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate
CID 3341578
[2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate
CID 58932015
[2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate;methane
CID 160720421
[2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate
CID 58805686
[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate
CID 3341576
[4-(2-phenylpropan-2-yl)phenyl] 2-(4-methoxyphenyl)acetate
CID 4185935
[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate
CID 3340927
phenyl 2-phenylacetate;zinc
CID 70522084
tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate
CID 173141327
(3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate
CID 836845
barium(2+);hydride;phenyl 2-phenylacetate
CID 174636717
bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate
CID 173141166

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate?
The IUPAC name of [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate (CID 3342522) is [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate.
What is the SMILES notation for [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate?
The canonical SMILES for [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate is CC(C)(c1cc(Br)c(OC(=O)Cc2ccccc2)c(Br)c1)c1cc(Br)c(OC(=O)Cc2ccccc2)c(Br)c1.
What is the InChIKey of [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate?
The InChIKey is AGFLIEXDKGFMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Br4O4/c1-31(2,21-15-23(32)29(24(33)16-21)38-27(36)13-19-9-5-3-6-10-19)22-17-25(34)30(26(35)18-22)39-28(37)14-20-11-7-4-8-12-20/h3-12,15-18H,13-14H2,1-2H3.
What are the key properties of [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate?
[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate has a molecular weight of 780.14 g/mol, XLogP of 9.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate is sourced from PubChem (CID 3342522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).