[4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate

C42H42Br4O8 — CID 140527532

IUPAC[4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)Oc1ccc(C(c2ccc(OC(=O)C(C)(C)Br)cc2)C(c2ccc(OC(=O)C(C)(C)Br)cc2)c2ccc(OC(=O)C(C)(C)Br)cc2)cc1
InChIInChI=1S/C42H42Br4O8/c1-39(2,43)35(47)51-29-17-9-25(10-18-29)33(26-11-19-30(20-12-26)52-36(48)40(3,4)44)34(27-13-21-31(22-14-27)53-37(49)41(5,6)45)28-15-23-32(24-16-28)54-38(50)42(7,8)46/h9-24,33-34H,1-8H3
InChIKeyPBLXYFZVQRHYNR-UHFFFAOYSA-N
MW994.41 g/mol
LogP10.97
Rot. Bonds13

About [4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate

[4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate (PubChem CID 140527532) has the molecular formula C42H42Br4O8 and a molecular weight of 994.41 g/mol. Its IUPAC name is [4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate
PubChem CID140527532
Molecular FormulaC42H42Br4O8
Molecular Weight994.41 g/mol
Exact Mass989.96
IUPAC Name[4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)Oc1ccc(C(c2ccc(OC(=O)C(C)(C)Br)cc2)C(c2ccc(OC(=O)C(C)(C)Br)cc2)c2ccc(OC(=O)C(C)(C)Br)cc2)cc1
InChIInChI=1S/C42H42Br4O8/c1-39(2,43)35(47)51-29-17-9-25(10-18-29)33(26-11-19-30(20-12-26)52-36(48)40(3,4)44)34(27-13-21-31(22-14-27)53-37(49)41(5,6)45)28-15-23-32(24-16-28)54-38(50)42(7,8)46/h9-24,33-34H,1-8H3
InChIKeyPBLXYFZVQRHYNR-UHFFFAOYSA-N
XLogP10.97
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.41
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-hydroxyphenyl)ethyl]phenyl] acetate
CID 139697360
(4-benzoylphenyl) 2-bromo-2-methylpropanoate
CID 59741508
3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate
CID 155786549
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium
CID 156684040
[4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate
CID 101006575
[4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate
CID 102031609
tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
CID 173242244
[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
[2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate
CID 101006572
[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate
CID 90143826
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 156683866

Frequently Asked Questions

What is the IUPAC name of [4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate?
The IUPAC name of [4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate (CID 140527532) is [4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate.
What is the SMILES notation for [4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate?
The canonical SMILES for [4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)Oc1ccc(C(c2ccc(OC(=O)C(C)(C)Br)cc2)C(c2ccc(OC(=O)C(C)(C)Br)cc2)c2ccc(OC(=O)C(C)(C)Br)cc2)cc1.
What is the InChIKey of [4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate?
The InChIKey is PBLXYFZVQRHYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42Br4O8/c1-39(2,43)35(47)51-29-17-9-25(10-18-29)33(26-11-19-30(20-12-26)52-36(48)40(3,4)44)34(27-13-21-31(22-14-27)53-37(49)41(5,6)45)28-15-23-32(24-16-28)54-38(50)42(7,8)46/h9-24,33-34H,1-8H3.
What are the key properties of [4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate?
[4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate has a molecular weight of 994.41 g/mol, XLogP of 10.97, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 140527532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).