bis[(3-bromophenyl)methyl] pentanedioate

C19H18Br2O4 — CID 91708477

IUPACbis[(3-bromophenyl)methyl] pentanedioate
SMILESO=C(CCCC(=O)OCc1cccc(Br)c1)OCc1cccc(Br)c1
InChIInChI=1S/C19H18Br2O4/c20-16-6-1-4-14(10-16)12-24-18(22)8-3-9-19(23)25-13-15-5-2-7-17(21)11-15/h1-2,4-7,10-11H,3,8-9,12-13H2
InChIKeyUTHIYRFZEOVVEE-UHFFFAOYSA-N
MW470.16 g/mol
LogP5.17
Rot. Bonds8

About bis[(3-bromophenyl)methyl] pentanedioate

bis[(3-bromophenyl)methyl] pentanedioate (PubChem CID 91708477) has the molecular formula C19H18Br2O4 and a molecular weight of 470.16 g/mol. Its IUPAC name is bis[(3-bromophenyl)methyl] pentanedioate.

Molecular Properties

Compound Namebis[(3-bromophenyl)methyl] pentanedioate
PubChem CID91708477
Molecular FormulaC19H18Br2O4
Molecular Weight470.16 g/mol
Exact Mass467.96
IUPAC Namebis[(3-bromophenyl)methyl] pentanedioate
SMILESO=C(CCCC(=O)OCc1cccc(Br)c1)OCc1cccc(Br)c1
InChIInChI=1S/C19H18Br2O4/c20-16-6-1-4-14(10-16)12-24-18(22)8-3-9-19(23)25-13-15-5-2-7-17(21)11-15/h1-2,4-7,10-11H,3,8-9,12-13H2
InChIKeyUTHIYRFZEOVVEE-UHFFFAOYSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.16
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708476
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
(3-bromophenyl)methyl 3-(2-aminophenyl)propanoate
CID 107273924
(3-bromophenyl)methyl 3-amino-3-methylbutanoate
CID 82824054
5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate
CID 91727895
(3-bromophenyl)methyl prop-2-ynoate
CID 175311975
5-O-[2-(3-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727901
5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate
CID 91727902
(3-bromophenyl)methyl 2-(azetidin-3-yl)acetate
CID 82824071
benzyl 4-(3-bromophenyl)-3-oxobutanoate
CID 11566421
(3-bromophenyl)methyl (2R)-2-aminobutanoate
CID 82823732

Frequently Asked Questions

What is the IUPAC name of bis[(3-bromophenyl)methyl] pentanedioate?
The IUPAC name of bis[(3-bromophenyl)methyl] pentanedioate (CID 91708477) is bis[(3-bromophenyl)methyl] pentanedioate.
What is the SMILES notation for bis[(3-bromophenyl)methyl] pentanedioate?
The canonical SMILES for bis[(3-bromophenyl)methyl] pentanedioate is O=C(CCCC(=O)OCc1cccc(Br)c1)OCc1cccc(Br)c1.
What is the InChIKey of bis[(3-bromophenyl)methyl] pentanedioate?
The InChIKey is UTHIYRFZEOVVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2O4/c20-16-6-1-4-14(10-16)12-24-18(22)8-3-9-19(23)25-13-15-5-2-7-17(21)11-15/h1-2,4-7,10-11H,3,8-9,12-13H2.
What are the key properties of bis[(3-bromophenyl)methyl] pentanedioate?
bis[(3-bromophenyl)methyl] pentanedioate has a molecular weight of 470.16 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3-bromophenyl)methyl] pentanedioate is sourced from PubChem (CID 91708477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).