[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C25H22O5 — CID 2346253

IUPAC[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H](C(=O)c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C25H22O5/c1-28-21-15-13-18(17-22(21)29-2)14-16-23(26)30-25(20-11-7-4-8-12-20)24(27)19-9-5-3-6-10-19/h3-17,25H,1-2H3/b16-14+/t25-/m1/s1
InChIKeyWCQJBSSHCKQMAJ-SXKZTFQGSA-N
MW402.45 g/mol
LogP4.88
Rot. Bonds8

About [(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 2346253) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is [(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID2346253
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Name[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H](C(=O)c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C25H22O5/c1-28-21-15-13-18(17-22(21)29-2)14-16-23(26)30-25(20-11-7-4-8-12-20)24(27)19-9-5-3-6-10-19/h3-17,25H,1-2H3/b16-14+/t25-/m1/s1
InChIKeyWCQJBSSHCKQMAJ-SXKZTFQGSA-N
XLogP4.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-phenylprop-2-enoate
CID 776025
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668955
(2-oxo-1,2-diphenylethyl) 3,4-dimethoxybenzoate
CID 19132863
(2-amino-2-oxo-1-phenylethyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 16596110
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7716196
benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198966
[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852487
[(1S)-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663438
1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 20980889
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668569
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9418321
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 16527122

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 2346253) is [(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@@H](C(=O)c2ccccc2)c2ccccc2)cc1OC.
What is the InChIKey of [(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is WCQJBSSHCKQMAJ-SXKZTFQGSA-N. The full InChI is InChI=1S/C25H22O5/c1-28-21-15-13-18(17-22(21)29-2)14-16-23(26)30-25(20-11-7-4-8-12-20)24(27)19-9-5-3-6-10-19/h3-17,25H,1-2H3/b16-14+/t25-/m1/s1.
What are the key properties of [(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 402.45 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2346253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).