3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate

C24H25Br2O6- — CID 155786549

IUPAC3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate
SMILESCC(C)(Br)C(=O)Oc1ccc(C(C)(CC(=O)[O-])c2ccc(OC(=O)C(C)(C)Br)cc2)cc1
InChIInChI=1S/C24H26Br2O6/c1-22(2,25)20(29)31-17-10-6-15(7-11-17)24(5,14-19(27)28)16-8-12-18(13-9-16)32-21(30)23(3,4)26/h6-13H,14H2,1-5H3,(H,27,28)/p-1
InChIKeyIJZNITWVISHGAH-UHFFFAOYSA-M
MW569.27 g/mol
LogP4.29
Rot. Bonds8

About 3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate

3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate (PubChem CID 155786549) has the molecular formula C24H25Br2O6- and a molecular weight of 569.27 g/mol. Its IUPAC name is 3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate.

Molecular Properties

Compound Name3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate
PubChem CID155786549
Molecular FormulaC24H25Br2O6-
Molecular Weight569.27 g/mol
Exact Mass567.00
IUPAC Name3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate
SMILESCC(C)(Br)C(=O)Oc1ccc(C(C)(CC(=O)[O-])c2ccc(OC(=O)C(C)(C)Br)cc2)cc1
InChIInChI=1S/C24H26Br2O6/c1-22(2,25)20(29)31-17-10-6-15(7-11-17)24(5,14-19(27)28)16-8-12-18(13-9-16)32-21(30)23(3,4)26/h6-13H,14H2,1-5H3,(H,27,28)/p-1
InChIKeyIJZNITWVISHGAH-UHFFFAOYSA-M
XLogP4.29
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.27
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
CID 101191413
[4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate
CID 140527532
(4-benzoylphenyl) 2-bromo-2-methylpropanoate
CID 59741508
4-(2-bromo-2-methylpropanoyl)oxy-2-chlorobenzoate
CID 154609353
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
CID 97036311
[4-[8,14,20-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-4,5,6,10,11,12,16,17,18,22,23,24-dodecahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]phenyl] 2-bromo-2-methylpropanoate
CID 101362472
3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid
CID 154609372
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate
CID 71672718
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium
CID 156684040
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
[4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate
CID 101006575
[4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate
CID 102031609

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate?
The IUPAC name of 3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate (CID 155786549) is 3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate.
What is the SMILES notation for 3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate?
The canonical SMILES for 3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate is CC(C)(Br)C(=O)Oc1ccc(C(C)(CC(=O)[O-])c2ccc(OC(=O)C(C)(C)Br)cc2)cc1.
What is the InChIKey of 3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate?
The InChIKey is IJZNITWVISHGAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26Br2O6/c1-22(2,25)20(29)31-17-10-6-15(7-11-17)24(5,14-19(27)28)16-8-12-18(13-9-16)32-21(30)23(3,4)26/h6-13H,14H2,1-5H3,(H,27,28)/p-1.
What are the key properties of 3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate?
3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate has a molecular weight of 569.27 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate is sourced from PubChem (CID 155786549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).