[3-(3-acetyloxy-5-methylphenyl)-3-oxopropyl] 3-methoxy-5-methylbenzoate

C21H22O6 — CID 122607025

IUPAC[3-(3-acetyloxy-5-methylphenyl)-3-oxopropyl] 3-methoxy-5-methylbenzoate
SMILESCOc1cc(C)cc(C(=O)OCCC(=O)c2cc(C)cc(OC(C)=O)c2)c1
InChIInChI=1S/C21H22O6/c1-13-7-16(11-19(10-13)27-15(3)22)20(23)5-6-26-21(24)17-8-14(2)9-18(12-17)25-4/h7-12H,5-6H2,1-4H3
InChIKeyCXZCBWJPEQYRSW-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.67
Rot. Bonds7

About [3-(3-acetyloxy-5-methylphenyl)-3-oxopropyl] 3-methoxy-5-methylbenzoate

[3-(3-acetyloxy-5-methylphenyl)-3-oxopropyl] 3-methoxy-5-methylbenzoate (PubChem CID 122607025) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is [3-(3-acetyloxy-5-methylphenyl)-3-oxopropyl] 3-methoxy-5-methylbenzoate.

Molecular Properties

Compound Name[3-(3-acetyloxy-5-methylphenyl)-3-oxopropyl] 3-methoxy-5-methylbenzoate
PubChem CID122607025
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name[3-(3-acetyloxy-5-methylphenyl)-3-oxopropyl] 3-methoxy-5-methylbenzoate
SMILESCOc1cc(C)cc(C(=O)OCCC(=O)c2cc(C)cc(OC(C)=O)c2)c1
InChIInChI=1S/C21H22O6/c1-13-7-16(11-19(10-13)27-15(3)22)20(23)5-6-26-21(24)17-8-14(2)9-18(12-17)25-4/h7-12H,5-6H2,1-4H3
InChIKeyCXZCBWJPEQYRSW-UHFFFAOYSA-N
XLogP3.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxy-5-methylphenyl) 3,5-dimethoxybenzoate
CID 596736
1-(3-methoxy-5-methylphenyl)-2-(4-methoxyphenyl)ethanone
CID 58027389
dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798
[3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate
CID 58711121
2-iodoethyl 3,5-dimethoxybenzoate
CID 21411148
methyl 3,5-diacetyloxybenzoate
CID 7474700
[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate
CID 157120542
1-(3-fluoro-5-methylphenyl)-3-methoxypropan-1-one
CID 79704799
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
2-propylsulfonylethyl 3-amino-5-methoxybenzoate
CID 106728853
3-methoxypropyl 3-acetyl-5-methylbenzoate
CID 130466074
1-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)ethanone
CID 641829

Frequently Asked Questions

What is the IUPAC name of [3-(3-acetyloxy-5-methylphenyl)-3-oxopropyl] 3-methoxy-5-methylbenzoate?
The IUPAC name of [3-(3-acetyloxy-5-methylphenyl)-3-oxopropyl] 3-methoxy-5-methylbenzoate (CID 122607025) is [3-(3-acetyloxy-5-methylphenyl)-3-oxopropyl] 3-methoxy-5-methylbenzoate.
What is the SMILES notation for [3-(3-acetyloxy-5-methylphenyl)-3-oxopropyl] 3-methoxy-5-methylbenzoate?
The canonical SMILES for [3-(3-acetyloxy-5-methylphenyl)-3-oxopropyl] 3-methoxy-5-methylbenzoate is COc1cc(C)cc(C(=O)OCCC(=O)c2cc(C)cc(OC(C)=O)c2)c1.
What is the InChIKey of [3-(3-acetyloxy-5-methylphenyl)-3-oxopropyl] 3-methoxy-5-methylbenzoate?
The InChIKey is CXZCBWJPEQYRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-13-7-16(11-19(10-13)27-15(3)22)20(23)5-6-26-21(24)17-8-14(2)9-18(12-17)25-4/h7-12H,5-6H2,1-4H3.
What are the key properties of [3-(3-acetyloxy-5-methylphenyl)-3-oxopropyl] 3-methoxy-5-methylbenzoate?
[3-(3-acetyloxy-5-methylphenyl)-3-oxopropyl] 3-methoxy-5-methylbenzoate has a molecular weight of 370.40 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-acetyloxy-5-methylphenyl)-3-oxopropyl] 3-methoxy-5-methylbenzoate is sourced from PubChem (CID 122607025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).