2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid

C14H19BrO3 — CID 104648514

IUPAC2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid
SMILESCOCCCCC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H19BrO3/c1-18-9-3-2-4-12(14(16)17)10-11-5-7-13(15)8-6-11/h5-8,12H,2-4,9-10H2,1H3,(H,16,17)
InChIKeyCOGZOKGCBVGTHF-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.51
Rot. Bonds8

About 2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid

2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid (PubChem CID 104648514) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid
PubChem CID104648514
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid
SMILESCOCCCCC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H19BrO3/c1-18-9-3-2-4-12(14(16)17)10-11-5-7-13(15)8-6-11/h5-8,12H,2-4,9-10H2,1H3,(H,16,17)
InChIKeyCOGZOKGCBVGTHF-UHFFFAOYSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181430
5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 54935563
2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid
CID 79418950
1-(4-bromophenyl)-5-methoxypentan-2-ol
CID 62608729
2-[(4-fluorophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181428
2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673442
2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid
CID 106727733
2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid
CID 79418139
2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid
CID 74223550
6-(4-bromoanilino)-2-[(4-hydroxyphenyl)methyl]-6-oxohexanoic acid
CID 163510548
2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid
CID 122512055
2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid
CID 79418227

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid (CID 104648514) is 2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid is COCCCCC(Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid?
The InChIKey is COGZOKGCBVGTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-18-9-3-2-4-12(14(16)17)10-11-5-7-13(15)8-6-11/h5-8,12H,2-4,9-10H2,1H3,(H,16,17).
What are the key properties of 2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid?
2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid has a molecular weight of 315.21 g/mol, XLogP of 3.51, 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]-6-methoxyhexanoic acid is sourced from PubChem (CID 104648514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).