[5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate

C19H18O5 — CID 59342569

IUPAC[5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate
SMILESCC(=O)OCc1cc(OC(C)=O)cc(C)c1-c1cccc(C=O)c1
InChIInChI=1S/C19H18O5/c1-12-7-18(24-14(3)22)9-17(11-23-13(2)21)19(12)16-6-4-5-15(8-16)10-20/h4-10H,11H2,1-3H3
InChIKeyXQKURCJODGGJQV-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.46
Rot. Bonds5

About [5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate

[5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate (PubChem CID 59342569) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is [5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate.

Molecular Properties

Compound Name[5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate
PubChem CID59342569
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name[5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate
SMILESCC(=O)OCc1cc(OC(C)=O)cc(C)c1-c1cccc(C=O)c1
InChIInChI=1S/C19H18O5/c1-12-7-18(24-14(3)22)9-17(11-23-13(2)21)19(12)16-6-4-5-15(8-16)10-20/h4-10H,11H2,1-3H3
InChIKeyXQKURCJODGGJQV-UHFFFAOYSA-N
XLogP3.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-2,6-dimethylphenyl)benzaldehyde
CID 143071394
[2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate
CID 59342573
3-(2,6-diethyl-4-hydroxyphenyl)benzaldehyde
CID 59342610
[3-(4-formylphenyl)phenyl] acetate
CID 86180211
[2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate
CID 153395119
(4-formyl-2-propylphenyl)methyl acetate
CID 87059825
2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid
CID 91323434
2-[3-(acetyloxymethyl)-4-[3-[(4-formylphenoxy)methyl]phenyl]phenoxy]ethyl acetate
CID 59544319
[3-[4-(2-aminoethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methyl acetate
CID 58083163
bis(3-formylphenyl) oxalate
CID 10968521
[3-[2,6-dimethyl-4-(phenylmethoxycarbonylamino)phenyl]phenyl] acetate
CID 174743696
2-[3-(3-formylphenyl)phenoxy]ethyl N-methylcarbamate
CID 121284156

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate?
The IUPAC name of [5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate (CID 59342569) is [5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate.
What is the SMILES notation for [5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate?
The canonical SMILES for [5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate is CC(=O)OCc1cc(OC(C)=O)cc(C)c1-c1cccc(C=O)c1.
What is the InChIKey of [5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate?
The InChIKey is XQKURCJODGGJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-12-7-18(24-14(3)22)9-17(11-23-13(2)21)19(12)16-6-4-5-15(8-16)10-20/h4-10H,11H2,1-3H3.
What are the key properties of [5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate?
[5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate has a molecular weight of 326.35 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate is sourced from PubChem (CID 59342569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).