3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid

C14H17BrO4 — CID 77058113

IUPAC3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
SMILESCCOCCCOc1ccc(Br)cc1C=CC(=O)O
InChIInChI=1S/C14H17BrO4/c1-2-18-8-3-9-19-13-6-5-12(15)10-11(13)4-7-14(16)17/h4-7,10H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyYHNMCNRFJRWCOE-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.35
Rot. Bonds8

About 3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid

3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid (PubChem CID 77058113) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
PubChem CID77058113
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
SMILESCCOCCCOc1ccc(Br)cc1C=CC(=O)O
InChIInChI=1S/C14H17BrO4/c1-2-18-8-3-9-19-13-6-5-12(15)10-11(13)4-7-14(16)17/h4-7,10H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyYHNMCNRFJRWCOE-UHFFFAOYSA-N
XLogP3.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410476
(E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 43309807
(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 43807972
(E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 109374510
3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 77063029
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
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469
3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 76975003
(E)-3-[5-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003827
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid (CID 77058113) is 3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid is CCOCCCOc1ccc(Br)cc1C=CC(=O)O.
What is the InChIKey of 3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid?
The InChIKey is YHNMCNRFJRWCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-2-18-8-3-9-19-13-6-5-12(15)10-11(13)4-7-14(16)17/h4-7,10H,2-3,8-9H2,1H3,(H,16,17).
What are the key properties of 3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid?
3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77058113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).