(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate

C20H22O8 — CID 7311951

IUPAC(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
SMILESCCOC(=O)c1ccc(OC(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C20H22O8/c1-6-27-19(21)12-7-8-14(15(9-12)23-2)28-20(22)13-10-16(24-3)18(26-5)17(11-13)25-4/h7-11H,6H2,1-5H3
InChIKeyHRIZQVXATYQLPJ-UHFFFAOYSA-N
MW390.39 g/mol
LogP3.12
Rot. Bonds8

About (4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate

(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate (PubChem CID 7311951) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is (4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
PubChem CID7311951
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
SMILESCCOC(=O)c1ccc(OC(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C20H22O8/c1-6-27-19(21)12-7-8-14(15(9-12)23-2)28-20(22)13-10-16(24-3)18(26-5)17(11-13)25-4/h7-11H,6H2,1-5H3
InChIKeyHRIZQVXATYQLPJ-UHFFFAOYSA-N
XLogP3.12
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-methoxy-4-pentanoyloxybenzoate
CID 91527974
ethyl 3,4-bis(ethoxycarbonyloxy)benzoate
CID 166550194
(3,4,5-trimethoxyphenyl)methyl 3,4-diethoxybenzoate
CID 9095626
4-(4-ethoxycarbonyl-2-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid
CID 90778128
propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 7311948
ethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene
CID 123134211
ethyl 3,4-diethoxybenzoate
CID 586407
[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate
CID 3112741
ethyl 3-methoxy-4-[(4-methylpiperazin-1-yl)methoxy]benzoate
CID 139983317
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate (CID 7311951) is (4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate is CCOC(=O)c1ccc(OC(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1.
What is the InChIKey of (4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate?
The InChIKey is HRIZQVXATYQLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8/c1-6-27-19(21)12-7-8-14(15(9-12)23-2)28-20(22)13-10-16(24-3)18(26-5)17(11-13)25-4/h7-11H,6H2,1-5H3.
What are the key properties of (4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate?
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate has a molecular weight of 390.39 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 7311951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).