3-O-butanoyl 1-O-(3,5-dimethoxyphenyl) benzene-1,3-dicarboxylate

C20H20O7 — CID 174797515

IUPAC3-O-butanoyl 1-O-(3,5-dimethoxyphenyl) benzene-1,3-dicarboxylate
SMILESCCCC(=O)OC(=O)c1cccc(C(=O)Oc2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C20H20O7/c1-4-6-18(21)27-20(23)14-8-5-7-13(9-14)19(22)26-17-11-15(24-2)10-16(12-17)25-3/h5,7-12H,4,6H2,1-3H3
InChIKeyZLKXPGVSQMBDPH-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.41
Rot. Bonds7

About 3-O-butanoyl 1-O-(3,5-dimethoxyphenyl) benzene-1,3-dicarboxylate

3-O-butanoyl 1-O-(3,5-dimethoxyphenyl) benzene-1,3-dicarboxylate (PubChem CID 174797515) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is 3-O-butanoyl 1-O-(3,5-dimethoxyphenyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-butanoyl 1-O-(3,5-dimethoxyphenyl) benzene-1,3-dicarboxylate
PubChem CID174797515
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name3-O-butanoyl 1-O-(3,5-dimethoxyphenyl) benzene-1,3-dicarboxylate
SMILESCCCC(=O)OC(=O)c1cccc(C(=O)Oc2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C20H20O7/c1-4-6-18(21)27-20(23)14-8-5-7-13(9-14)19(22)26-17-11-15(24-2)10-16(12-17)25-3/h5,7-12H,4,6H2,1-3H3
InChIKeyZLKXPGVSQMBDPH-UHFFFAOYSA-N
XLogP3.41
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

butanoyl 3-methylbenzoate
CID 174819018
1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate
CID 174875379
(3,5-dimethoxyphenyl) 3-(diethylsulfamoyl)benzoate
CID 8753259
(4-methoxyphenyl) 3-butoxybenzoate
CID 23012333
3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740458
3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate
CID 175115088
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
CID 174407669
hex-1-en-2-yl 3-methoxybenzoate
CID 73010414
[4-(4-butanoyloxyphenoxy)carbonylphenyl] 3,4-dimethoxybenzoate
CID 144750312
butanoyl 4-acetylbenzoate
CID 90972427
(3-butanoylphenyl) benzoate
CID 141249962

Frequently Asked Questions

What is the IUPAC name of 3-O-butanoyl 1-O-(3,5-dimethoxyphenyl) benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-butanoyl 1-O-(3,5-dimethoxyphenyl) benzene-1,3-dicarboxylate (CID 174797515) is 3-O-butanoyl 1-O-(3,5-dimethoxyphenyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-butanoyl 1-O-(3,5-dimethoxyphenyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-butanoyl 1-O-(3,5-dimethoxyphenyl) benzene-1,3-dicarboxylate is CCCC(=O)OC(=O)c1cccc(C(=O)Oc2cc(OC)cc(OC)c2)c1.
What is the InChIKey of 3-O-butanoyl 1-O-(3,5-dimethoxyphenyl) benzene-1,3-dicarboxylate?
The InChIKey is ZLKXPGVSQMBDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7/c1-4-6-18(21)27-20(23)14-8-5-7-13(9-14)19(22)26-17-11-15(24-2)10-16(12-17)25-3/h5,7-12H,4,6H2,1-3H3.
What are the key properties of 3-O-butanoyl 1-O-(3,5-dimethoxyphenyl) benzene-1,3-dicarboxylate?
3-O-butanoyl 1-O-(3,5-dimethoxyphenyl) benzene-1,3-dicarboxylate has a molecular weight of 372.37 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butanoyl 1-O-(3,5-dimethoxyphenyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 174797515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).