[5-(3-chlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl (E)-3-phenylprop-2-enoate

C21H17ClO4 — CID 24773322

IUPAC[5-(3-chlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC1CC=C(c2cccc(Cl)c2)C(=O)O1
InChIInChI=1S/C21H17ClO4/c22-17-8-4-7-16(13-17)19-11-10-18(26-21(19)24)14-25-20(23)12-9-15-5-2-1-3-6-15/h1-9,11-13,18H,10,14H2/b12-9+
InChIKeyZXMRYAFSNIDFTD-FMIVXFBMSA-N
MW368.82 g/mol
LogP4.30
Rot. Bonds5

About [5-(3-chlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl (E)-3-phenylprop-2-enoate

[5-(3-chlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 24773322) has the molecular formula C21H17ClO4 and a molecular weight of 368.82 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID24773322
Molecular FormulaC21H17ClO4
Molecular Weight368.82 g/mol
Exact Mass368.08
IUPAC Name[5-(3-chlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC1CC=C(c2cccc(Cl)c2)C(=O)O1
InChIInChI=1S/C21H17ClO4/c22-17-8-4-7-16(13-17)19-11-10-18(26-21(19)24)14-25-20(23)12-9-15-5-2-1-3-6-15/h1-9,11-13,18H,10,14H2/b12-9+
InChIKeyZXMRYAFSNIDFTD-FMIVXFBMSA-N
XLogP4.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.30
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

[(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 95338288
3-phenylprop-2-ynyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 52666175
[(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 142300973
oxan-2-ylmethyl 3-phenylprop-2-enoate
CID 73083639
[(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate
CID 7897041
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
[(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride
CID 142301003
[(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 95250882
[2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 5137847
(4-methyl-5-oxooxolan-2-yl)methyl prop-2-enoate;(E)-3-phenylprop-2-enoic acid
CID 142300994
9H-fluoren-9-ylmethyl 3-phenylprop-2-enoate
CID 91551203
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787148

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [5-(3-chlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl (E)-3-phenylprop-2-enoate (CID 24773322) is [5-(3-chlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [5-(3-chlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [5-(3-chlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCC1CC=C(c2cccc(Cl)c2)C(=O)O1.
What is the InChIKey of [5-(3-chlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is ZXMRYAFSNIDFTD-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H17ClO4/c22-17-8-4-7-16(13-17)19-11-10-18(26-21(19)24)14-25-20(23)12-9-15-5-2-1-3-6-15/h1-9,11-13,18H,10,14H2/b12-9+.
What are the key properties of [5-(3-chlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl (E)-3-phenylprop-2-enoate?
[5-(3-chlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 368.82 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 24773322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).