[4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate

C20H18O7 — CID 74110996

IUPAC[4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1cc(OC(C)=O)cc(O)c1C(=O)C=Cc1ccc(OC(C)=O)cc1
InChIInChI=1S/C20H18O7/c1-12(21)26-15-7-4-14(5-8-15)6-9-17(23)20-18(24)10-16(27-13(2)22)11-19(20)25-3/h4-11,24H,1-3H3
InChIKeyISIIIJJOMZPLSB-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.15
Rot. Bonds6

About [4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate

[4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 74110996) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is [4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID74110996
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name[4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1cc(OC(C)=O)cc(O)c1C(=O)C=Cc1ccc(OC(C)=O)cc1
InChIInChI=1S/C20H18O7/c1-12(21)26-15-7-4-14(5-8-15)6-9-17(23)20-18(24)10-16(27-13(2)22)11-19(20)25-3/h4-11,24H,1-3H3
InChIKeyISIIIJJOMZPLSB-UHFFFAOYSA-N
XLogP3.15
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate
CID 46702268
3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 3938424
(Z)-3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 98822160
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 174844694
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 6440299
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
3-(4-chlorophenyl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67218270
CID 174140193
CID 174140193
1-(2-hydroxy-6-methoxy-4-methylsulfanylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 70481141
3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67345734
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 85370109
[4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate
CID 46735342

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate (CID 74110996) is [4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate is COc1cc(OC(C)=O)cc(O)c1C(=O)C=Cc1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is ISIIIJJOMZPLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7/c1-12(21)26-15-7-4-14(5-8-15)6-9-17(23)20-18(24)10-16(27-13(2)22)11-19(20)25-3/h4-11,24H,1-3H3.
What are the key properties of [4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate?
[4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 370.36 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 74110996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).