oxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate

C15H17ClO3 — CID 71861239

IUPACoxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate
SMILESCC(=CC(=O)OCC1CCCO1)c1cccc(Cl)c1
InChIInChI=1S/C15H17ClO3/c1-11(12-4-2-5-13(16)9-12)8-15(17)19-10-14-6-3-7-18-14/h2,4-5,8-9,14H,3,6-7,10H2,1H3
InChIKeySLWSGTGWICXPPO-UHFFFAOYSA-N
MW280.75 g/mol
LogP3.47
Rot. Bonds4

About oxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate

oxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate (PubChem CID 71861239) has the molecular formula C15H17ClO3 and a molecular weight of 280.75 g/mol. Its IUPAC name is oxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate
PubChem CID71861239
Molecular FormulaC15H17ClO3
Molecular Weight280.75 g/mol
Exact Mass280.09
IUPAC Nameoxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate
SMILESCC(=CC(=O)OCC1CCCO1)c1cccc(Cl)c1
InChIInChI=1S/C15H17ClO3/c1-11(12-4-2-5-13(16)9-12)8-15(17)19-10-14-6-3-7-18-14/h2,4-5,8-9,14H,3,6-7,10H2,1H3
InChIKeySLWSGTGWICXPPO-UHFFFAOYSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-2-(oxolan-2-ylmethoxy)propan-1-one
CID 43798313
3-chloro-N'-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]benzohydrazide
CID 2108807
oxan-2-ylmethyl 3-aminobut-2-enoate
CID 67941955
1-[3-(oxolan-2-ylmethoxy)phenyl]ethanone
CID 24697722
5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-chlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 22898679
[(2R)-oxolan-2-yl]methyl prop-2-enoate
CID 736022
[(2S)-oxolan-2-yl]methyl 2-(2,5-dichlorophenyl)sulfonyloxypropanoate
CID 88611367
1-(3-chlorophenyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea
CID 41445181
1-(3-chlorophenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41445173
4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate
CID 91695848
oxan-2-ylmethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate
CID 76856622
ethene;oxolan-2-ylmethyl prop-2-enoate
CID 70419708

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate?
The IUPAC name of oxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate (CID 71861239) is oxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate.
What is the SMILES notation for oxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate?
The canonical SMILES for oxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate is CC(=CC(=O)OCC1CCCO1)c1cccc(Cl)c1.
What is the InChIKey of oxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate?
The InChIKey is SLWSGTGWICXPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO3/c1-11(12-4-2-5-13(16)9-12)8-15(17)19-10-14-6-3-7-18-14/h2,4-5,8-9,14H,3,6-7,10H2,1H3.
What are the key properties of oxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate?
oxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate has a molecular weight of 280.75 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate is sourced from PubChem (CID 71861239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).