(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate

C18H18O7 — CID 8840220

IUPAC(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C18H18O7/c1-21-14-9-12(10-15(22-2)16(14)23-3)18(20)25-13-7-5-6-11(8-13)17(19)24-4/h5-10H,1-4H3
InChIKeyQUTVKVCKNMXSFH-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.72
Rot. Bonds6

About (3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate

(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate (PubChem CID 8840220) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
PubChem CID8840220
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C18H18O7/c1-21-14-9-12(10-15(22-2)16(14)23-3)18(20)25-13-7-5-6-11(8-13)17(19)24-4/h5-10H,1-4H3
InChIKeyQUTVKVCKNMXSFH-UHFFFAOYSA-N
XLogP2.72
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924255
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
(3-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 10902719
naphthalen-2-yl 3,4,5-trimethoxybenzoate
CID 962053
(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
CID 2678942
methyl 3-acetyloxybenzoate
CID 577969
(3-methoxycarbonylphenyl) naphthalene-2-carboxylate
CID 7924245
methyl 3-(4-tert-butylbenzoyl)oxybenzoate
CID 4981580
methyl 3-carbamoyloxybenzoate
CID 795113
CID 59716384
CID 59716384
methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate
CID 170457460

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate (CID 8840220) is (3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate is COC(=O)c1cccc(OC(=O)c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of (3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate?
The InChIKey is QUTVKVCKNMXSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c1-21-14-9-12(10-15(22-2)16(14)23-3)18(20)25-13-7-5-6-11(8-13)17(19)24-4/h5-10H,1-4H3.
What are the key properties of (3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate?
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate has a molecular weight of 346.34 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 8840220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).