[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate

C23H20O9 — CID 15927207

IUPAC[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)c(OC(C)=O)c1
InChIInChI=1S/C23H20O9/c1-13(24)29-18-7-8-19(22(12-18)31-15(3)26)20(28)9-5-17-6-10-21(30-14(2)25)23(11-17)32-16(4)27/h5-12H,1-4H3/b9-5+
InChIKeyWLQZWMGEOMPEAA-WEVVVXLNSA-N
MW440.40 g/mol
LogP3.28
Rot. Bonds7

About [3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate

[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate (PubChem CID 15927207) has the molecular formula C23H20O9 and a molecular weight of 440.40 g/mol. Its IUPAC name is [3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
PubChem CID15927207
Molecular FormulaC23H20O9
Molecular Weight440.40 g/mol
Exact Mass440.11
IUPAC Name[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)c(OC(C)=O)c1
InChIInChI=1S/C23H20O9/c1-13(24)29-18-7-8-19(22(12-18)31-15(3)26)20(28)9-5-17-6-10-21(30-14(2)25)23(11-17)32-16(4)27/h5-12H,1-4H3/b9-5+
InChIKeyWLQZWMGEOMPEAA-WEVVVXLNSA-N
XLogP3.28
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-benzoyloxy-4-[(E)-3-(3,4-dibenzoyloxyphenyl)prop-2-enoyl]phenyl] benzoate
CID 156891841
(4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 129252386
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236
(4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 161158974
[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6124128
2-[4-[(E)-3-[2-(carboxymethoxy)-4-prop-1-en-2-yloxyphenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 19841729
[4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 118056185
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate
CID 2918843
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-phenoxyphenyl)prop-2-en-1-one
CID 71593022
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate (CID 15927207) is [3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)c(OC(C)=O)c1.
What is the InChIKey of [3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate?
The InChIKey is WLQZWMGEOMPEAA-WEVVVXLNSA-N. The full InChI is InChI=1S/C23H20O9/c1-13(24)29-18-7-8-19(22(12-18)31-15(3)26)20(28)9-5-17-6-10-21(30-14(2)25)23(11-17)32-16(4)27/h5-12H,1-4H3/b9-5+.
What are the key properties of [3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate?
[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate has a molecular weight of 440.40 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate is sourced from PubChem (CID 15927207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).