2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid

C14H19BrO3 — CID 112590791

IUPAC2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)OCCC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrO3/c1-14(2,3)18-9-8-12(13(16)17)10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,16,17)
InChIKeyFNDAZKZZGWRRNT-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.82
Rot. Bonds5

About 2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid

2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 112590791) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID112590791
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)OCCC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrO3/c1-14(2,3)18-9-8-12(13(16)17)10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,16,17)
InChIKeyFNDAZKZZGWRRNT-UHFFFAOYSA-N
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590790
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-(4-bromophenyl)-3,3-dimethylbutanoic acid
CID 67987841
4-(4-bromophenyl)-2,2-dimethyl-6-phenylhexan-3-one
CID 13458706
2-(4-bromophenyl)-4-methylhexanoic acid
CID 79440321
ethyl 2-(4-bromophenyl)-4-methoxybutanoate
CID 143958624
2-(4-bromophenyl)pent-4-ynoic acid
CID 79440084
4-(4-bromophenyl)-2,2-dimethylhexan-3-one
CID 13458704
(2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid
CID 90185729
2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetic acid
CID 151837397
2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid
CID 79440396
1-(4-bromophenyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine
CID 112695735

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of 2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 112590791) is 2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for 2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid is CC(C)(C)OCCC(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is FNDAZKZZGWRRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-14(2,3)18-9-8-12(13(16)17)10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 315.21 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 112590791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).