4-O-[2-(2-methylbenzoyl)oxyethyl] 1-O-[2-[(2-methylphenoxy)methoxy]ethyl] benzene-1,4-dicarboxylate

C28H28O8 — CID 118286038

IUPAC4-O-[2-(2-methylbenzoyl)oxyethyl] 1-O-[2-[(2-methylphenoxy)methoxy]ethyl] benzene-1,4-dicarboxylate
SMILESCc1ccccc1OCOCCOC(=O)c1ccc(C(=O)OCCOC(=O)c2ccccc2C)cc1
InChIInChI=1S/C28H28O8/c1-20-7-3-5-9-24(20)28(31)35-18-17-34-27(30)23-13-11-22(12-14-23)26(29)33-16-15-32-19-36-25-10-6-4-8-21(25)2/h3-14H,15-19H2,1-2H3
InChIKeyWEBVJSLQLQNIGM-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.53
Rot. Bonds12

About 4-O-[2-(2-methylbenzoyl)oxyethyl] 1-O-[2-[(2-methylphenoxy)methoxy]ethyl] benzene-1,4-dicarboxylate

4-O-[2-(2-methylbenzoyl)oxyethyl] 1-O-[2-[(2-methylphenoxy)methoxy]ethyl] benzene-1,4-dicarboxylate (PubChem CID 118286038) has the molecular formula C28H28O8 and a molecular weight of 492.52 g/mol. Its IUPAC name is 4-O-[2-(2-methylbenzoyl)oxyethyl] 1-O-[2-[(2-methylphenoxy)methoxy]ethyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-(2-methylbenzoyl)oxyethyl] 1-O-[2-[(2-methylphenoxy)methoxy]ethyl] benzene-1,4-dicarboxylate
PubChem CID118286038
Molecular FormulaC28H28O8
Molecular Weight492.52 g/mol
Exact Mass492.18
IUPAC Name4-O-[2-(2-methylbenzoyl)oxyethyl] 1-O-[2-[(2-methylphenoxy)methoxy]ethyl] benzene-1,4-dicarboxylate
SMILESCc1ccccc1OCOCCOC(=O)c1ccc(C(=O)OCCOC(=O)c2ccccc2C)cc1
InChIInChI=1S/C28H28O8/c1-20-7-3-5-9-24(20)28(31)35-18-17-34-27(30)23-13-11-22(12-14-23)26(29)33-16-15-32-19-36-25-10-6-4-8-21(25)2/h3-14H,15-19H2,1-2H3
InChIKeyWEBVJSLQLQNIGM-UHFFFAOYSA-N
XLogP4.53
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-O-[2-(2-methylbenzoyl)oxyethyl] 1-O-[2-[(2-methylphenoxy)methoxy]ethyl] benzene-1,4-dicarboxylate with MolForge

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Related Compounds

propyl 2-methylbenzoate
CID 23432654
2-nonoxyethyl 2-methylbenzoate
CID 140608638
3-chloropropyl 2-methylbenzoate
CID 101290040
2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate
CID 7724426
2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
CID 9271702
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate
CID 8013093
2-[2-(propylamino)ethoxy]ethyl 2-methylbenzoate
CID 82532614
2-(diethylamino)ethyl 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate
CID 8961510
4-[2-(2-methylphenoxy)ethoxy]benzamide
CID 7893411
4-oxopentyl 2-methylbenzoate
CID 78846435
2-cyanoethyl 2-methylbenzoate
CID 123131097

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2-methylbenzoyl)oxyethyl] 1-O-[2-[(2-methylphenoxy)methoxy]ethyl] benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-(2-methylbenzoyl)oxyethyl] 1-O-[2-[(2-methylphenoxy)methoxy]ethyl] benzene-1,4-dicarboxylate (CID 118286038) is 4-O-[2-(2-methylbenzoyl)oxyethyl] 1-O-[2-[(2-methylphenoxy)methoxy]ethyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-(2-methylbenzoyl)oxyethyl] 1-O-[2-[(2-methylphenoxy)methoxy]ethyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-(2-methylbenzoyl)oxyethyl] 1-O-[2-[(2-methylphenoxy)methoxy]ethyl] benzene-1,4-dicarboxylate is Cc1ccccc1OCOCCOC(=O)c1ccc(C(=O)OCCOC(=O)c2ccccc2C)cc1.
What is the InChIKey of 4-O-[2-(2-methylbenzoyl)oxyethyl] 1-O-[2-[(2-methylphenoxy)methoxy]ethyl] benzene-1,4-dicarboxylate?
The InChIKey is WEBVJSLQLQNIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O8/c1-20-7-3-5-9-24(20)28(31)35-18-17-34-27(30)23-13-11-22(12-14-23)26(29)33-16-15-32-19-36-25-10-6-4-8-21(25)2/h3-14H,15-19H2,1-2H3.
What are the key properties of 4-O-[2-(2-methylbenzoyl)oxyethyl] 1-O-[2-[(2-methylphenoxy)methoxy]ethyl] benzene-1,4-dicarboxylate?
4-O-[2-(2-methylbenzoyl)oxyethyl] 1-O-[2-[(2-methylphenoxy)methoxy]ethyl] benzene-1,4-dicarboxylate has a molecular weight of 492.52 g/mol, XLogP of 4.53, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2-methylbenzoyl)oxyethyl] 1-O-[2-[(2-methylphenoxy)methoxy]ethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 118286038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).