3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid

C19H19BrO4 — CID 20989484

IUPAC3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(C)cc(OCCOc2ccc(C=CC(=O)O)cc2Br)c1
InChIInChI=1S/C19H19BrO4/c1-13-9-14(2)11-16(10-13)23-7-8-24-18-5-3-15(12-17(18)20)4-6-19(21)22/h3-6,9-12H,7-8H2,1-2H3,(H,21,22)
InChIKeyXDPQOXWETJBFAQ-UHFFFAOYSA-N
MW391.26 g/mol
LogP4.62
Rot. Bonds7

About 3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid

3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 20989484) has the molecular formula C19H19BrO4 and a molecular weight of 391.26 g/mol. Its IUPAC name is 3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID20989484
Molecular FormulaC19H19BrO4
Molecular Weight391.26 g/mol
Exact Mass390.05
IUPAC Name3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(C)cc(OCCOc2ccc(C=CC(=O)O)cc2Br)c1
InChIInChI=1S/C19H19BrO4/c1-13-9-14(2)11-16(10-13)23-7-8-24-18-5-3-15(12-17(18)20)4-6-19(21)22/h3-6,9-12H,7-8H2,1-2H3,(H,21,22)
InChIKeyXDPQOXWETJBFAQ-UHFFFAOYSA-N
XLogP4.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.62
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

3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20991814
(E)-3-[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]prop-2-enoic acid
CID 115942970
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
CID 42203999
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
N-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22680573
(E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 113473838
(E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681029
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid
CID 76983109
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 76983122

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 20989484) is 3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid is Cc1cc(C)cc(OCCOc2ccc(C=CC(=O)O)cc2Br)c1.
What is the InChIKey of 3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is XDPQOXWETJBFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO4/c1-13-9-14(2)11-16(10-13)23-7-8-24-18-5-3-15(12-17(18)20)4-6-19(21)22/h3-6,9-12H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 391.26 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20989484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).