[4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate

C22H22O4 — CID 6767

IUPAC[4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
SMILESCC=C(C(=CC)c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3
InChIKeyYWLLGDVBTLPARJ-UHFFFAOYSA-N
MW350.41 g/mol
LogP5.04
Rot. Bonds5

About [4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate

[4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate (PubChem CID 6767) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is [4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
PubChem CID6767
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name[4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
SMILESCC=C(C(=CC)c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3
InChIKeyYWLLGDVBTLPARJ-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.41
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2Z,4E)-4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
CID 24884313
(4-carbonochloridoylphenyl) acetate
CID 2756254
(Z)-3-(4-acetyloxyphenyl)-2-phenylprop-2-enoic acid
CID 102239549
[4-(4-acetylphenoxy)phenyl] acetate
CID 86194882
[4-(dimethylcarbamoyl)phenyl] acetate
CID 3357388
[4-(2,2-dichloroethenyl)phenyl] acetate
CID 13287855
(4-ethenylphenyl) acetate;oxophosphane
CID 175041738
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
(4-chlorophenyl) acetate
CID 13410
(4-methylphenyl) acetate;zinc
CID 159589232
3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 56627182
[4-(3,5-dimethylbenzoyl)phenyl] acetate
CID 24723053

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate?
The IUPAC name of [4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate (CID 6767) is [4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate.
What is the SMILES notation for [4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate?
The canonical SMILES for [4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate is CC=C(C(=CC)c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate?
The InChIKey is YWLLGDVBTLPARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3.
What are the key properties of [4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate?
[4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate has a molecular weight of 350.41 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate is sourced from PubChem (CID 6767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).