2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid

C15H19BrO4 — CID 103974175

IUPAC2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid
SMILESCCCC(Cc1ccccc1Br)(C(=O)O)C(=O)OCC
InChIInChI=1S/C15H19BrO4/c1-3-9-15(13(17)18,14(19)20-4-2)10-11-7-5-6-8-12(11)16/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyGLXDGLVUJRVMRM-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.43
Rot. Bonds7

About 2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid

2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid (PubChem CID 103974175) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid
PubChem CID103974175
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Name2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid
SMILESCCCC(Cc1ccccc1Br)(C(=O)O)C(=O)OCC
InChIInChI=1S/C15H19BrO4/c1-3-9-15(13(17)18,14(19)20-4-2)10-11-7-5-6-8-12(11)16/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyGLXDGLVUJRVMRM-UHFFFAOYSA-N
XLogP3.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate
CID 95932035
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
diethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate
CID 175600018
2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid
CID 103974156
diethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 14713451
2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid
CID 113360415
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate
CID 140913623
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
1-(2-bromophenyl)-2-methylpentan-2-ol
CID 80557375
2-amino-3-(2-bromophenyl)-2-methylpropanoic acid
CID 53401931
ethyl 2-ethyl-2-phenylselanylpentanoate
CID 101460067

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid?
The IUPAC name of 2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid (CID 103974175) is 2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid is CCCC(Cc1ccccc1Br)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid?
The InChIKey is GLXDGLVUJRVMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-3-9-15(13(17)18,14(19)20-4-2)10-11-7-5-6-8-12(11)16/h5-8H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid?
2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid is sourced from PubChem (CID 103974175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).