3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid

C13H15BrO4 — CID 77020753

IUPAC3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid
SMILESCOCC(C)Oc1ccc(Br)cc1C=CC(=O)O
InChIInChI=1S/C13H15BrO4/c1-9(8-17-2)18-12-5-4-11(14)7-10(12)3-6-13(15)16/h3-7,9H,8H2,1-2H3,(H,15,16)
InChIKeyITTJVRVLKJHKEI-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.96
Rot. Bonds6

About 3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid

3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid (PubChem CID 77020753) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid
PubChem CID77020753
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid
SMILESCOCC(C)Oc1ccc(Br)cc1C=CC(=O)O
InChIInChI=1S/C13H15BrO4/c1-9(8-17-2)18-12-5-4-11(14)7-10(12)3-6-13(15)16/h3-7,9H,8H2,1-2H3,(H,15,16)
InChIKeyITTJVRVLKJHKEI-UHFFFAOYSA-N
XLogP2.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid
CID 43147751
(E)-3-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410476
3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid
CID 76915946
(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 43807972
3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 77058113
(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
CID 43267855
(E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 109374510
3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20991576
(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29018109
3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20986079
2-[4-bromo-2-[(E)-2-bromoethenyl]phenoxy]propanoic acid
CID 138686194
(E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 43309807

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid (CID 77020753) is 3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid is COCC(C)Oc1ccc(Br)cc1C=CC(=O)O.
What is the InChIKey of 3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid?
The InChIKey is ITTJVRVLKJHKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-9(8-17-2)18-12-5-4-11(14)7-10(12)3-6-13(15)16/h3-7,9H,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid?
3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid has a molecular weight of 315.16 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77020753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).