[(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate

C14H13BrO4 — CID 7881464

IUPAC[(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)O[C@H]2CCOC2=O)c(Br)c1
InChIInChI=1S/C14H13BrO4/c1-9-2-3-10(11(15)8-9)4-5-13(16)19-12-6-7-18-14(12)17/h2-5,8,12H,6-7H2,1H3/b5-4+/t12-/m0/s1
InChIKeyFWTMWVSNFXPZOU-ITKZLYELSA-N
MW325.16 g/mol
LogP2.63
Rot. Bonds3

About [(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate

[(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (PubChem CID 7881464) has the molecular formula C14H13BrO4 and a molecular weight of 325.16 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
PubChem CID7881464
Molecular FormulaC14H13BrO4
Molecular Weight325.16 g/mol
Exact Mass324.00
IUPAC Name[(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)O[C@H]2CCOC2=O)c(Br)c1
InChIInChI=1S/C14H13BrO4/c1-9-2-3-10(11(15)8-9)4-5-13(16)19-12-6-7-18-14(12)17/h2-5,8,12H,6-7H2,1H3/b5-4+/t12-/m0/s1
InChIKeyFWTMWVSNFXPZOU-ITKZLYELSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882124
[(3S)-2-oxooxolan-3-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2377146
(2-oxooxolan-3-yl) 2-amino-5-methylbenzoate
CID 60768740
[(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907500
[(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812286
(2-oxooxolan-3-yl) 3-(1,3-thiazol-4-yl)prop-2-enoate
CID 91942854
(E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 2517833
(2-oxooxolan-3-yl) (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 75364988
(2-oxooxolan-3-yl) 2-(2,5-dimethylphenoxy)acetate
CID 23994259
[(3S)-2-oxooxolan-3-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728569
[(3S)-2-oxooxolan-3-yl] (Z)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 92933856
(2-oxooxolan-3-yl) 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4826306

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (CID 7881464) is [(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)O[C@H]2CCOC2=O)c(Br)c1.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The InChIKey is FWTMWVSNFXPZOU-ITKZLYELSA-N. The full InChI is InChI=1S/C14H13BrO4/c1-9-2-3-10(11(15)8-9)4-5-13(16)19-12-6-7-18-14(12)17/h2-5,8,12H,6-7H2,1H3/b5-4+/t12-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
[(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate has a molecular weight of 325.16 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7881464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).