[2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate

C25H30Br2O4 — CID 139838812

IUPAC[2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate
SMILESCC(C)(C)c1cc(C(C)(C)c2ccc(OC(=O)Br)c(C(C)(C)C)c2)ccc1OC(=O)Br
InChIInChI=1S/C25H30Br2O4/c1-23(2,3)17-13-15(9-11-19(17)30-21(26)28)25(7,8)16-10-12-20(31-22(27)29)18(14-16)24(4,5)6/h9-14H,1-8H3
InChIKeyBTWTXFHLBJBQEH-UHFFFAOYSA-N
MW554.32 g/mol
LogP8.39
Rot. Bonds4

About [2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate

[2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate (PubChem CID 139838812) has the molecular formula C25H30Br2O4 and a molecular weight of 554.32 g/mol. Its IUPAC name is [2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate.

Molecular Properties

Compound Name[2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate
PubChem CID139838812
Molecular FormulaC25H30Br2O4
Molecular Weight554.32 g/mol
Exact Mass552.05
IUPAC Name[2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate
SMILESCC(C)(C)c1cc(C(C)(C)c2ccc(OC(=O)Br)c(C(C)(C)C)c2)ccc1OC(=O)Br
InChIInChI=1S/C25H30Br2O4/c1-23(2,3)17-13-15(9-11-19(17)30-21(26)28)25(7,8)16-10-12-20(31-22(27)29)18(14-16)24(4,5)6/h9-14H,1-8H3
InChIKeyBTWTXFHLBJBQEH-UHFFFAOYSA-N
XLogP8.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.32
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate
CID 139838811
(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
CID 15501021
[4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate
CID 102067968
[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
(2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate
CID 177108131
(2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 14832985
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
(2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6240142
(2,4-ditert-butylphenyl) (E)-3-ethoxyprop-2-enoate
CID 84820548
(2,4-ditert-butylphenoxy)-methylphosphane
CID 23594675
[4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate
CID 139838820

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate?
The IUPAC name of [2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate (CID 139838812) is [2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate.
What is the SMILES notation for [2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate?
The canonical SMILES for [2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate is CC(C)(C)c1cc(C(C)(C)c2ccc(OC(=O)Br)c(C(C)(C)C)c2)ccc1OC(=O)Br.
What is the InChIKey of [2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate?
The InChIKey is BTWTXFHLBJBQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Br2O4/c1-23(2,3)17-13-15(9-11-19(17)30-21(26)28)25(7,8)16-10-12-20(31-22(27)29)18(14-16)24(4,5)6/h9-14H,1-8H3.
What are the key properties of [2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate?
[2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate has a molecular weight of 554.32 g/mol, XLogP of 8.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate is sourced from PubChem (CID 139838812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).