2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid

C16H21BrO3 — CID 74223550

IUPAC2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid
SMILESCCC(CC)C(=O)CC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C16H21BrO3/c1-3-12(4-2)15(18)10-13(16(19)20)9-11-5-7-14(17)8-6-11/h5-8,12-13H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyXFDYJKGUCVCRFI-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.09
Rot. Bonds8

About 2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid

2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid (PubChem CID 74223550) has the molecular formula C16H21BrO3 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid
PubChem CID74223550
Molecular FormulaC16H21BrO3
Molecular Weight341.25 g/mol
Exact Mass340.07
IUPAC Name2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid
SMILESCCC(CC)C(=O)CC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C16H21BrO3/c1-3-12(4-2)15(18)10-13(16(19)20)9-11-5-7-14(17)8-6-11/h5-8,12-13H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyXFDYJKGUCVCRFI-UHFFFAOYSA-N
XLogP4.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673442
2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid
CID 79418227
2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid
CID 104800586
(2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid
CID 161210604
(2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid
CID 1112955
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid
CID 176961805
2-[(4-butan-2-ylphenyl)methyl]butanoic acid
CID 116930604
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571
2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid
CID 67879805
2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid
CID 104648514
2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid
CID 106727733

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid (CID 74223550) is 2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid is CCC(CC)C(=O)CC(Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid?
The InChIKey is XFDYJKGUCVCRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO3/c1-3-12(4-2)15(18)10-13(16(19)20)9-11-5-7-14(17)8-6-11/h5-8,12-13H,3-4,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid?
2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid has a molecular weight of 341.25 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid is sourced from PubChem (CID 74223550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).