bis[(4-bromophenyl)methyl] butanedioate

C18H16Br2O4 — CID 91729053

IUPACbis[(4-bromophenyl)methyl] butanedioate
SMILESO=C(CCC(=O)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1
InChIInChI=1S/C18H16Br2O4/c19-15-5-1-13(2-6-15)11-23-17(21)9-10-18(22)24-12-14-3-7-16(20)8-4-14/h1-8H,9-12H2
InChIKeyACSWCQALPUPLIC-UHFFFAOYSA-N
MW456.13 g/mol
LogP4.78
Rot. Bonds7

About bis[(4-bromophenyl)methyl] butanedioate

bis[(4-bromophenyl)methyl] butanedioate (PubChem CID 91729053) has the molecular formula C18H16Br2O4 and a molecular weight of 456.13 g/mol. Its IUPAC name is bis[(4-bromophenyl)methyl] butanedioate.

Molecular Properties

Compound Namebis[(4-bromophenyl)methyl] butanedioate
PubChem CID91729053
Molecular FormulaC18H16Br2O4
Molecular Weight456.13 g/mol
Exact Mass453.94
IUPAC Namebis[(4-bromophenyl)methyl] butanedioate
SMILESO=C(CCC(=O)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1
InChIInChI=1S/C18H16Br2O4/c19-15-5-1-13(2-6-15)11-23-17(21)9-10-18(22)24-12-14-3-7-16(20)8-4-14/h1-8H,9-12H2
InChIKeyACSWCQALPUPLIC-UHFFFAOYSA-N
XLogP4.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.13
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
(4-bromophenyl)methyl 3-(cyclopropylamino)propanoate
CID 82823491
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
dibenzyl 4-oxoheptanedioate
CID 14639376
(4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1297481
(4-bromophenyl)methyl 4-(2-aminoethyl)-5-methylhexanoate
CID 82824446
(4-bromophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate
CID 1297873
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
(4-bromophenyl)methyl 2-aminopropanoate
CID 79016894
hydrazinyl 3-[(4-bromophenyl)methoxy]propanoate
CID 82826216
(4-bromophenyl)methyl 2-(2-chlorothiophen-3-yl)acetate
CID 177003197
(4-bromophenyl)methyl 2-(1-aminocyclohexyl)acetate
CID 82823923

Frequently Asked Questions

What is the IUPAC name of bis[(4-bromophenyl)methyl] butanedioate?
The IUPAC name of bis[(4-bromophenyl)methyl] butanedioate (CID 91729053) is bis[(4-bromophenyl)methyl] butanedioate.
What is the SMILES notation for bis[(4-bromophenyl)methyl] butanedioate?
The canonical SMILES for bis[(4-bromophenyl)methyl] butanedioate is O=C(CCC(=O)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1.
What is the InChIKey of bis[(4-bromophenyl)methyl] butanedioate?
The InChIKey is ACSWCQALPUPLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2O4/c19-15-5-1-13(2-6-15)11-23-17(21)9-10-18(22)24-12-14-3-7-16(20)8-4-14/h1-8H,9-12H2.
What are the key properties of bis[(4-bromophenyl)methyl] butanedioate?
bis[(4-bromophenyl)methyl] butanedioate has a molecular weight of 456.13 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-bromophenyl)methyl] butanedioate is sourced from PubChem (CID 91729053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).