[2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate

C33H28Br4O4 — CID 3341578

IUPAC[2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate
SMILESCC(C)(c1cc(Br)c(OC(=O)CCc2ccccc2)c(Br)c1)c1cc(Br)c(OC(=O)CCc2ccccc2)c(Br)c1
InChIInChI=1S/C33H28Br4O4/c1-33(2,23-17-25(34)31(26(35)18-23)40-29(38)15-13-21-9-5-3-6-10-21)24-19-27(36)32(28(37)20-24)41-30(39)16-14-22-11-7-4-8-12-22/h3-12,17-20H,13-16H2,1-2H3
InChIKeySVTSEEWPLALSRY-UHFFFAOYSA-N
MW808.20 g/mol
LogP10.14
Rot. Bonds10

About [2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate

[2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate (PubChem CID 3341578) has the molecular formula C33H28Br4O4 and a molecular weight of 808.20 g/mol. Its IUPAC name is [2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate
PubChem CID3341578
Molecular FormulaC33H28Br4O4
Molecular Weight808.20 g/mol
Exact Mass803.87
IUPAC Name[2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate
SMILESCC(C)(c1cc(Br)c(OC(=O)CCc2ccccc2)c(Br)c1)c1cc(Br)c(OC(=O)CCc2ccccc2)c(Br)c1
InChIInChI=1S/C33H28Br4O4/c1-33(2,23-17-25(34)31(26(35)18-23)40-29(38)15-13-21-9-5-3-6-10-21)24-19-27(36)32(28(37)20-24)41-30(39)16-14-22-11-7-4-8-12-22/h3-12,17-20H,13-16H2,1-2H3
InChIKeySVTSEEWPLALSRY-UHFFFAOYSA-N
XLogP10.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.20
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate
CID 3342522
[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
2,2-diphenylpropanoic acid;phenyl 3-phenylpropanoate
CID 175021775
[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate
CID 3341576
CID 70464798
CID 70464798
[3-(2-amino-2-methylpropyl)phenyl] 3-phenylpropanoate
CID 91017548
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
(3,4-dimethylphenyl) 3-phenylpropanoate
CID 733835
(5-bromo-3-pyridinyl) 3-phenylpropanoate
CID 44583587

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate?
The IUPAC name of [2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate (CID 3341578) is [2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate.
What is the SMILES notation for [2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate?
The canonical SMILES for [2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate is CC(C)(c1cc(Br)c(OC(=O)CCc2ccccc2)c(Br)c1)c1cc(Br)c(OC(=O)CCc2ccccc2)c(Br)c1.
What is the InChIKey of [2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate?
The InChIKey is SVTSEEWPLALSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Br4O4/c1-33(2,23-17-25(34)31(26(35)18-23)40-29(38)15-13-21-9-5-3-6-10-21)24-19-27(36)32(28(37)20-24)41-30(39)16-14-22-11-7-4-8-12-22/h3-12,17-20H,13-16H2,1-2H3.
What are the key properties of [2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate?
[2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate has a molecular weight of 808.20 g/mol, XLogP of 10.14, 10 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-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate is sourced from PubChem (CID 3341578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).