[2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate

C20H20O4 — CID 123328089

IUPAC[2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1CC=CCc1ccccc1OC(C)=O
InChIInChI=1S/C20H20O4/c1-15(21)23-19-13-7-5-11-17(19)9-3-4-10-18-12-6-8-14-20(18)24-16(2)22/h3-8,11-14H,9-10H2,1-2H3
InChIKeyCDCFDLMXFWLJPO-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.88
Rot. Bonds6

About [2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate

[2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate (PubChem CID 123328089) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is [2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate
PubChem CID123328089
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name[2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1CC=CCc1ccccc1OC(C)=O
InChIInChI=1S/C20H20O4/c1-15(21)23-19-13-7-5-11-17(19)9-3-4-10-18-12-6-8-14-20(18)24-16(2)22/h3-8,11-14H,9-10H2,1-2H3
InChIKeyCDCFDLMXFWLJPO-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796
(2-buta-2,3-dienylphenyl) acetate
CID 91460850
(2-acetyloxyphenyl)methyl acetate
CID 10889107
[2-(2-chloro-2-oxoethyl)phenyl] acetate
CID 22613781
[2-(2,2-dimethylpropyl)phenyl] acetate
CID 167209036
[2-(aminomethyl)phenyl] acetate;oxalic acid
CID 70035962
5-(2-methoxyphenyl)pent-3-en-2-one
CID 56996331
[2-(3-aminoprop-2-enyl)phenyl] carbamate
CID 69028728
[2-(oxiran-2-ylmethyl)phenyl] acetate
CID 14713764
methyl (E)-5-(2-methoxyphenyl)pent-3-enoate
CID 101147955
(E)-4-(2-methoxyphenyl)but-2-en-1-ol
CID 15500390
[2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate
CID 54261792

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate?
The IUPAC name of [2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate (CID 123328089) is [2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate.
What is the SMILES notation for [2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate?
The canonical SMILES for [2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate is CC(=O)Oc1ccccc1CC=CCc1ccccc1OC(C)=O.
What is the InChIKey of [2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate?
The InChIKey is CDCFDLMXFWLJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-15(21)23-19-13-7-5-11-17(19)9-3-4-10-18-12-6-8-14-20(18)24-16(2)22/h3-8,11-14H,9-10H2,1-2H3.
What are the key properties of [2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate?
[2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate has a molecular weight of 324.38 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate is sourced from PubChem (CID 123328089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).