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

C18H17BrO4 — CID 20991576

IUPAC3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1cccc(OCCOc2ccc(Br)cc2C=CC(=O)O)c1
InChIInChI=1S/C18H17BrO4/c1-13-3-2-4-16(11-13)22-9-10-23-17-7-6-15(19)12-14(17)5-8-18(20)21/h2-8,11-12H,9-10H2,1H3,(H,20,21)
InChIKeyIUGBNXLFVDPTIS-UHFFFAOYSA-N
MW377.23 g/mol
LogP4.31
Rot. Bonds7

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

3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 20991576) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is 3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID20991576
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Name3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1cccc(OCCOc2ccc(Br)cc2C=CC(=O)O)c1
InChIInChI=1S/C18H17BrO4/c1-13-3-2-4-16(11-13)22-9-10-23-17-7-6-15(19)12-14(17)5-8-18(20)21/h2-8,11-12H,9-10H2,1H3,(H,20,21)
InChIKeyIUGBNXLFVDPTIS-UHFFFAOYSA-N
XLogP4.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.31
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-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469
3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20986079
(E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681029
3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 77058113
(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 43807972
(E)-3-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410476
2-amino-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2896117
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 76975003
(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29018109
(E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 109374510
3-[2-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908529

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 20991576) is 3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid is Cc1cccc(OCCOc2ccc(Br)cc2C=CC(=O)O)c1.
What is the InChIKey of 3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is IUGBNXLFVDPTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-13-3-2-4-16(11-13)22-9-10-23-17-7-6-15(19)12-14(17)5-8-18(20)21/h2-8,11-12H,9-10H2,1H3,(H,20,21).
What are the key properties of 3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 377.23 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20991576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).