[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C20H20O5 — CID 6091769

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)c2cc(C)ccc2C)ccc1O
InChIInChI=1S/C20H20O5/c1-13-4-5-14(2)16(10-13)18(22)12-25-20(23)9-7-15-6-8-17(21)19(11-15)24-3/h4-11,21H,12H2,1-3H3/b9-7+
InChIKeyZRMUQRYTDHLPBW-VQHVLOKHSA-N
MW340.38 g/mol
LogP3.46
Rot. Bonds6

About [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 6091769) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID6091769
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)c2cc(C)ccc2C)ccc1O
InChIInChI=1S/C20H20O5/c1-13-4-5-14(2)16(10-13)18(22)12-25-20(23)9-7-15-6-8-17(21)19(11-15)24-3/h4-11,21H,12H2,1-3H3/b9-7+
InChIKeyZRMUQRYTDHLPBW-VQHVLOKHSA-N
XLogP3.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253487
(E)-1-(2,5-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 39381963
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2542439
bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
CID 46803606
(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551665
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4281561
[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 16619516
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882514
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 3888130
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766420
[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5315876

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 6091769) is [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)c2cc(C)ccc2C)ccc1O.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is ZRMUQRYTDHLPBW-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H20O5/c1-13-4-5-14(2)16(10-13)18(22)12-25-20(23)9-7-15-6-8-17(21)19(11-15)24-3/h4-11,21H,12H2,1-3H3/b9-7+.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 340.38 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6091769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).