[5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate

C21H20O6 — CID 162843208

IUPAC[5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate
SMILESCOc1c(C)c(OC(C)=O)cc(OC(C)=O)c1C=CC(=O)c1ccccc1
InChIInChI=1S/C21H20O6/c1-13-19(26-14(2)22)12-20(27-15(3)23)17(21(13)25-4)10-11-18(24)16-8-6-5-7-9-16/h5-12H,1-4H3
InChIKeyBTCFWHNHCQLUFN-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.75
Rot. Bonds6

About [5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate

[5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate (PubChem CID 162843208) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is [5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate
PubChem CID162843208
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name[5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate
SMILESCOc1c(C)c(OC(C)=O)cc(OC(C)=O)c1C=CC(=O)c1ccccc1
InChIInChI=1S/C21H20O6/c1-13-19(26-14(2)22)12-20(27-15(3)23)17(21(13)25-4)10-11-18(24)16-8-6-5-7-9-16/h5-12H,1-4H3
InChIKeyBTCFWHNHCQLUFN-UHFFFAOYSA-N
XLogP3.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 174761064
(E)-3-(2-methoxynaphthalen-1-yl)-1-phenylprop-2-en-1-one
CID 5351689
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 141120991
7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate
CID 175221703
3-(2-methoxy-5-methylsulfonylphenyl)-1-phenylprop-2-en-1-one
CID 54356724
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6124891
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate
CID 5089760
[3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 71324556
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
CID 3498257
[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234408

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate?
The IUPAC name of [5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate (CID 162843208) is [5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate.
What is the SMILES notation for [5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate?
The canonical SMILES for [5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate is COc1c(C)c(OC(C)=O)cc(OC(C)=O)c1C=CC(=O)c1ccccc1.
What is the InChIKey of [5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate?
The InChIKey is BTCFWHNHCQLUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-13-19(26-14(2)22)12-20(27-15(3)23)17(21(13)25-4)10-11-18(24)16-8-6-5-7-9-16/h5-12H,1-4H3.
What are the key properties of [5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate?
[5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate has a molecular weight of 368.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate is sourced from PubChem (CID 162843208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).