2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate

C28H38O13 — CID 139804932

IUPAC2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCCOCCOCCOCCOC(=O)c2ccc(OC)c(OC)c2OC)c(OC)c1OC
InChIInChI=1S/C28H38O13/c1-31-21-9-7-19(23(33-3)25(21)35-5)27(29)40-17-15-38-13-11-37-12-14-39-16-18-41-28(30)20-8-10-22(32-2)26(36-6)24(20)34-4/h7-10H,11-18H2,1-6H3
InChIKeyFXSXYMPXOYNSRQ-UHFFFAOYSA-N
MW582.60 g/mol
LogP2.80
Rot. Bonds20

About 2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate

2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate (PubChem CID 139804932) has the molecular formula C28H38O13 and a molecular weight of 582.60 g/mol. Its IUPAC name is 2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate
PubChem CID139804932
Molecular FormulaC28H38O13
Molecular Weight582.60 g/mol
Exact Mass582.23
IUPAC Name2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCCOCCOCCOCCOC(=O)c2ccc(OC)c(OC)c2OC)c(OC)c1OC
InChIInChI=1S/C28H38O13/c1-31-21-9-7-19(23(33-3)25(21)35-5)27(29)40-17-15-38-13-11-37-12-14-39-16-18-41-28(30)20-8-10-22(32-2)26(36-6)24(20)34-4/h7-10H,11-18H2,1-6H3
InChIKeyFXSXYMPXOYNSRQ-UHFFFAOYSA-N
XLogP2.80
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.60
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,3-dimethoxybenzoate
CID 139804909
2-benzoyloxyethyl 2,3,4-trimethoxybenzoate
CID 30194766
2-(diethylamino)ethyl 2,3,4-trimethoxybenzoate;hydrochloride
CID 54609530
2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate
CID 16523899
2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate
CID 7698513
methyl 2,3,4-trimethoxybenzenecarboperoxoate
CID 173266032
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197908
[2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2335043
[2-(tert-butylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758376
tert-butyl 2,3,4-trimethoxybenzoate
CID 63897006
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methoxybenzoate
CID 139804906
(3-methyloxetan-3-yl)methyl 2,3,4-trimethoxybenzoate
CID 52875979

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate?
The IUPAC name of 2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate (CID 139804932) is 2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate.
What is the SMILES notation for 2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate?
The canonical SMILES for 2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCCOCCOCCOCCOC(=O)c2ccc(OC)c(OC)c2OC)c(OC)c1OC.
What is the InChIKey of 2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate?
The InChIKey is FXSXYMPXOYNSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O13/c1-31-21-9-7-19(23(33-3)25(21)35-5)27(29)40-17-15-38-13-11-37-12-14-39-16-18-41-28(30)20-8-10-22(32-2)26(36-6)24(20)34-4/h7-10H,11-18H2,1-6H3.
What are the key properties of 2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate?
2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate has a molecular weight of 582.60 g/mol, XLogP of 2.80, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 139804932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).