(E)-3-[3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-enoic acid

C15H16Br2O4 — CID 107739218

IUPAC(E)-3-[3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)c(OCCC2CCCO2)c(Br)c1
InChIInChI=1S/C15H16Br2O4/c16-12-8-10(3-4-14(18)19)9-13(17)15(12)21-7-5-11-2-1-6-20-11/h3-4,8-9,11H,1-2,5-7H2,(H,18,19)/b4-3+
InChIKeyVHBDKGIXZYEJJX-ONEGZZNKSA-N
MW420.10 g/mol
LogP4.26
Rot. Bonds6

About (E)-3-[3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 107739218) has the molecular formula C15H16Br2O4 and a molecular weight of 420.10 g/mol. Its IUPAC name is (E)-3-[3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID107739218
Molecular FormulaC15H16Br2O4
Molecular Weight420.10 g/mol
Exact Mass417.94
IUPAC Name(E)-3-[3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)c(OCCC2CCCO2)c(Br)c1
InChIInChI=1S/C15H16Br2O4/c16-12-8-10(3-4-14(18)19)9-13(17)15(12)21-7-5-11-2-1-6-20-11/h3-4,8-9,11H,1-2,5-7H2,(H,18,19)/b4-3+
InChIKeyVHBDKGIXZYEJJX-ONEGZZNKSA-N
XLogP4.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.10
LogP ≤ 54.26
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-enoic acid (CID 107739218) is (E)-3-[3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(Br)c(OCCC2CCCO2)c(Br)c1.
What is the InChIKey of (E)-3-[3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is VHBDKGIXZYEJJX-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H16Br2O4/c16-12-8-10(3-4-14(18)19)9-13(17)15(12)21-7-5-11-2-1-6-20-11/h3-4,8-9,11H,1-2,5-7H2,(H,18,19)/b4-3+.
What are the key properties of (E)-3-[3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 420.10 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 107739218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).