3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid

C14H15BrO4 — CID 76983070

IUPAC3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCC2CCOC2)c(Br)c1
InChIInChI=1S/C14H15BrO4/c15-12-7-10(2-4-14(16)17)1-3-13(12)19-9-11-5-6-18-8-11/h1-4,7,11H,5-6,8-9H2,(H,16,17)
InChIKeyHZTRJCLHTWKQDY-UHFFFAOYSA-N
MW327.17 g/mol
LogP2.96
Rot. Bonds5

About 3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid

3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 76983070) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is 3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID76983070
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCC2CCOC2)c(Br)c1
InChIInChI=1S/C14H15BrO4/c15-12-7-10(2-4-14(16)17)1-3-13(12)19-9-11-5-6-18-8-11/h1-4,7,11H,5-6,8-9H2,(H,16,17)
InChIKeyHZTRJCLHTWKQDY-UHFFFAOYSA-N
XLogP2.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.96
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-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983063
3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid
CID 79563441
3-[(2,4-dibromophenoxy)methyl]oxolane
CID 91641548
3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76983165
(E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 113277042
(E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 62386800
3-[3-[2-(oxolan-3-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 76909687
(E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 115962472
5-methyl-2-(oxolan-3-ylmethoxy)benzoic acid
CID 61379905
3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid
CID 61379805
3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide
CID 82799234
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid (CID 76983070) is 3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCC2CCOC2)c(Br)c1.
What is the InChIKey of 3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is HZTRJCLHTWKQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO4/c15-12-7-10(2-4-14(16)17)1-3-13(12)19-9-11-5-6-18-8-11/h1-4,7,11H,5-6,8-9H2,(H,16,17).
What are the key properties of 3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid?
3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 327.17 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76983070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).