(E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid

C14H15BrO4 — CID 107135193

IUPAC(E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)ccc1OC1CCCOC1
InChIInChI=1S/C14H15BrO4/c15-11-4-5-13(10(8-11)3-6-14(16)17)19-12-2-1-7-18-9-12/h3-6,8,12H,1-2,7,9H2,(H,16,17)/b6-3+
InChIKeyPDKNNVUXYAEHEO-ZZXKWVIFSA-N
MW327.17 g/mol
LogP3.10
Rot. Bonds4

About (E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid

(E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid (PubChem CID 107135193) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid
PubChem CID107135193
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name(E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)ccc1OC1CCCOC1
InChIInChI=1S/C14H15BrO4/c15-11-4-5-13(10(8-11)3-6-14(16)17)19-12-2-1-7-18-9-12/h3-6,8,12H,1-2,7,9H2,(H,16,17)/b6-3+
InChIKeyPDKNNVUXYAEHEO-ZZXKWVIFSA-N
XLogP3.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.10
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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Related Compounds

3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 57367608
5-bromo-2-(oxan-3-yloxy)benzaldehyde
CID 107134803
(E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid
CID 114620185
(E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135194
(E)-3-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135192
[5-bromo-2-(oxan-3-yloxy)phenyl]methanol
CID 107135040
(E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135195
(E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid
CID 82929173
1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol
CID 107135111
(E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid
CID 95355313
(E)-3-(2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 29017962
[3-bromo-4-(oxan-3-yloxy)phenyl]methanol
CID 107135061

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid (CID 107135193) is (E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(Br)ccc1OC1CCCOC1.
What is the InChIKey of (E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid?
The InChIKey is PDKNNVUXYAEHEO-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H15BrO4/c15-11-4-5-13(10(8-11)3-6-14(16)17)19-12-2-1-7-18-9-12/h3-6,8,12H,1-2,7,9H2,(H,16,17)/b6-3+.
What are the key properties of (E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid?
(E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid has a molecular weight of 327.17 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 107135193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).