[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C21H22O4 — CID 7861185

IUPAC[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C21H22O4/c1-14-5-6-15(2)19(13-14)21(23)16(3)25-20(22)12-9-17-7-10-18(24-4)11-8-17/h5-13,16H,1-4H3/b12-9+/t16-/m1/s1
InChIKeyVSVNHCRHESSLAE-ONOODXEBSA-N
MW338.40 g/mol
LogP4.14
Rot. Bonds6

About [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 7861185) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID7861185
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C21H22O4/c1-14-5-6-15(2)19(13-14)21(23)16(3)25-20(22)12-9-17-7-10-18(24-4)11-8-17/h5-13,16H,1-4H3/b12-9+/t16-/m1/s1
InChIKeyVSVNHCRHESSLAE-ONOODXEBSA-N
XLogP4.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.14
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)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018724
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852243
(2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 918141
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861231
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868006
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187437
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384897
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187421
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 42978023
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986022
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7860792
methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate
CID 54117428

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 7861185) is [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@H](C)C(=O)c2cc(C)ccc2C)cc1.
What is the InChIKey of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is VSVNHCRHESSLAE-ONOODXEBSA-N. The full InChI is InChI=1S/C21H22O4/c1-14-5-6-15(2)19(13-14)21(23)16(3)25-20(22)12-9-17-7-10-18(24-4)11-8-17/h5-13,16H,1-4H3/b12-9+/t16-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 338.40 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7861185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).