4-[2-bromo-3-(cyclopropylmethoxy)phenyl]butanoic acid

C14H17BrO3 — CID 117498225

IUPAC4-[2-bromo-3-(cyclopropylmethoxy)phenyl]butanoic acid
SMILESO=C(O)CCCc1cccc(OCC2CC2)c1Br
InChIInChI=1S/C14H17BrO3/c15-14-11(4-2-6-13(16)17)3-1-5-12(14)18-9-10-7-8-10/h1,3,5,10H,2,4,6-9H2,(H,16,17)
InChIKeyFUEWHNSETZRYLA-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.65
Rot. Bonds7

About 4-[2-bromo-3-(cyclopropylmethoxy)phenyl]butanoic acid

4-[2-bromo-3-(cyclopropylmethoxy)phenyl]butanoic acid (PubChem CID 117498225) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 4-[2-bromo-3-(cyclopropylmethoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-bromo-3-(cyclopropylmethoxy)phenyl]butanoic acid
PubChem CID117498225
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name4-[2-bromo-3-(cyclopropylmethoxy)phenyl]butanoic acid
SMILESO=C(O)CCCc1cccc(OCC2CC2)c1Br
InChIInChI=1S/C14H17BrO3/c15-14-11(4-2-6-13(16)17)3-1-5-12(14)18-9-10-7-8-10/h1,3,5,10H,2,4,6-9H2,(H,16,17)
InChIKeyFUEWHNSETZRYLA-UHFFFAOYSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-bromo-3-(cyclopropylmethoxy)phenyl]acetic acid
CID 117458882
O-[2-[2-bromo-3-(cyclopropylmethoxy)phenyl]ethyl]hydroxylamine
CID 117461107
3-[3-bromo-2-(cyclopropylmethoxy)phenyl]propanoic acid
CID 117481659
2-amino-2-[2-bromo-3-(cyclopropylmethoxy)phenyl]acetic acid
CID 117483105
2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid
CID 117458880
1-[2-bromo-3-(cyclopropylmethoxy)phenyl]-N-methoxymethanamine
CID 117460987
2-bromo-1-(cyclopropylmethoxy)-3-methoxybenzene
CID 171373950
4-[[2-(cyclopropylmethoxy)benzoyl]amino]butanoic acid
CID 119170749
2-[2-(cyclohexylmethoxy)phenyl]acetic acid
CID 11974933
2-bromo-1-chloro-3-(cyclohexylmethoxy)benzene
CID 156587194
4-(3-methoxy-2-methylphenyl)butanoic acid
CID 18626500
2-amino-1-[2-bromo-3-(cyclopropylmethoxy)phenyl]ethanol
CID 117460851

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-3-(cyclopropylmethoxy)phenyl]butanoic acid?
The IUPAC name of 4-[2-bromo-3-(cyclopropylmethoxy)phenyl]butanoic acid (CID 117498225) is 4-[2-bromo-3-(cyclopropylmethoxy)phenyl]butanoic acid.
What is the SMILES notation for 4-[2-bromo-3-(cyclopropylmethoxy)phenyl]butanoic acid?
The canonical SMILES for 4-[2-bromo-3-(cyclopropylmethoxy)phenyl]butanoic acid is O=C(O)CCCc1cccc(OCC2CC2)c1Br.
What is the InChIKey of 4-[2-bromo-3-(cyclopropylmethoxy)phenyl]butanoic acid?
The InChIKey is FUEWHNSETZRYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c15-14-11(4-2-6-13(16)17)3-1-5-12(14)18-9-10-7-8-10/h1,3,5,10H,2,4,6-9H2,(H,16,17).
What are the key properties of 4-[2-bromo-3-(cyclopropylmethoxy)phenyl]butanoic acid?
4-[2-bromo-3-(cyclopropylmethoxy)phenyl]butanoic acid has a molecular weight of 313.19 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-3-(cyclopropylmethoxy)phenyl]butanoic acid is sourced from PubChem (CID 117498225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).