[4-[(Z)-1,2-bis(3-acetyloxyphenyl)but-1-enyl]phenyl] acetate

C28H26O6 — CID 12787823

IUPAC[4-[(Z)-1,2-bis(3-acetyloxyphenyl)but-1-enyl]phenyl] acetate
SMILESCC/C(=C(\c1ccc(OC(C)=O)cc1)c1cccc(OC(C)=O)c1)c1cccc(OC(C)=O)c1
InChIInChI=1S/C28H26O6/c1-5-27(22-8-6-10-25(16-22)33-19(3)30)28(21-12-14-24(15-13-21)32-18(2)29)23-9-7-11-26(17-23)34-20(4)31/h6-17H,5H2,1-4H3/b28-27-
InChIKeyROEGBJWLDUFUSF-DQSJHHFOSA-N
MW458.51 g/mol
LogP5.83
Rot. Bonds7

About [4-[(Z)-1,2-bis(3-acetyloxyphenyl)but-1-enyl]phenyl] acetate

[4-[(Z)-1,2-bis(3-acetyloxyphenyl)but-1-enyl]phenyl] acetate (PubChem CID 12787823) has the molecular formula C28H26O6 and a molecular weight of 458.51 g/mol. Its IUPAC name is [4-[(Z)-1,2-bis(3-acetyloxyphenyl)but-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-1,2-bis(3-acetyloxyphenyl)but-1-enyl]phenyl] acetate
PubChem CID12787823
Molecular FormulaC28H26O6
Molecular Weight458.51 g/mol
Exact Mass458.17
IUPAC Name[4-[(Z)-1,2-bis(3-acetyloxyphenyl)but-1-enyl]phenyl] acetate
SMILESCC/C(=C(\c1ccc(OC(C)=O)cc1)c1cccc(OC(C)=O)c1)c1cccc(OC(C)=O)c1
InChIInChI=1S/C28H26O6/c1-5-27(22-8-6-10-25(16-22)33-19(3)30)28(21-12-14-24(15-13-21)32-18(2)29)23-9-7-11-26(17-23)34-20(4)31/h6-17H,5H2,1-4H3/b28-27-
InChIKeyROEGBJWLDUFUSF-DQSJHHFOSA-N
XLogP5.83
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate
CID 71316043
[3-(2-ethylbutanoyl)phenyl] acetate
CID 146010613
[3-(2-bromoacetyl)phenyl] acetate
CID 23289276
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67847001
methyl 3-acetyloxybenzoate
CID 577969
[3-(3-bromobenzoyl)phenyl] acetate
CID 24722940
[4-(3-acetyloxyphenoxy)phenyl] acetate
CID 23459901
tert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate
CID 86623314
2-[3-(1,1-diphenylbut-1-en-2-yl)phenoxy]ethanol
CID 141187864
[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537513
[3-(4-butylbenzoyl)phenyl] acetate
CID 24722956

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-1,2-bis(3-acetyloxyphenyl)but-1-enyl]phenyl] acetate?
The IUPAC name of [4-[(Z)-1,2-bis(3-acetyloxyphenyl)but-1-enyl]phenyl] acetate (CID 12787823) is [4-[(Z)-1,2-bis(3-acetyloxyphenyl)but-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(Z)-1,2-bis(3-acetyloxyphenyl)but-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[(Z)-1,2-bis(3-acetyloxyphenyl)but-1-enyl]phenyl] acetate is CC/C(=C(\c1ccc(OC(C)=O)cc1)c1cccc(OC(C)=O)c1)c1cccc(OC(C)=O)c1.
What is the InChIKey of [4-[(Z)-1,2-bis(3-acetyloxyphenyl)but-1-enyl]phenyl] acetate?
The InChIKey is ROEGBJWLDUFUSF-DQSJHHFOSA-N. The full InChI is InChI=1S/C28H26O6/c1-5-27(22-8-6-10-25(16-22)33-19(3)30)28(21-12-14-24(15-13-21)32-18(2)29)23-9-7-11-26(17-23)34-20(4)31/h6-17H,5H2,1-4H3/b28-27-.
What are the key properties of [4-[(Z)-1,2-bis(3-acetyloxyphenyl)but-1-enyl]phenyl] acetate?
[4-[(Z)-1,2-bis(3-acetyloxyphenyl)but-1-enyl]phenyl] acetate has a molecular weight of 458.51 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-1,2-bis(3-acetyloxyphenyl)but-1-enyl]phenyl] acetate is sourced from PubChem (CID 12787823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).