(E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid

C13H14BrFO3 — CID 112621442

IUPAC(E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(Br)cc(/C=C/C(=O)O)c1OCCCF
InChIInChI=1S/C13H14BrFO3/c1-9-7-11(14)8-10(3-4-12(16)17)13(9)18-6-2-5-15/h3-4,7-8H,2,5-6H2,1H3,(H,16,17)/b4-3+
InChIKeyKOBFBUJPQBZPAC-ONEGZZNKSA-N
MW317.15 g/mol
LogP3.59
Rot. Bonds6

About (E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid

(E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid (PubChem CID 112621442) has the molecular formula C13H14BrFO3 and a molecular weight of 317.15 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid
PubChem CID112621442
Molecular FormulaC13H14BrFO3
Molecular Weight317.15 g/mol
Exact Mass316.01
IUPAC Name(E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(Br)cc(/C=C/C(=O)O)c1OCCCF
InChIInChI=1S/C13H14BrFO3/c1-9-7-11(14)8-10(3-4-12(16)17)13(9)18-6-2-5-15/h3-4,7-8H,2,5-6H2,1H3,(H,16,17)/b4-3+
InChIKeyKOBFBUJPQBZPAC-ONEGZZNKSA-N
XLogP3.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
CID 115962441
(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid
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(E)-3-[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 112621446
(E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 115962451
(E)-3-[5-bromo-3-methyl-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 115962440
(E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 115962473
(E)-3-[5-bromo-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115962480
(E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid
CID 20991680
(E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 115962472
(E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044199
(E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112614415
(E)-3-[5-bromo-2-(1-cyanoethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112621462

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid (CID 112621442) is (E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid is Cc1cc(Br)cc(/C=C/C(=O)O)c1OCCCF.
What is the InChIKey of (E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid?
The InChIKey is KOBFBUJPQBZPAC-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H14BrFO3/c1-9-7-11(14)8-10(3-4-12(16)17)13(9)18-6-2-5-15/h3-4,7-8H,2,5-6H2,1H3,(H,16,17)/b4-3+.
What are the key properties of (E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid?
(E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid has a molecular weight of 317.15 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 112621442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).