1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate

C26H22O8 — CID 142623829

IUPAC1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)OC(C)C)cc3)cc2)cc1
InChIInChI=1S/C26H22O8/c1-16(2)32-24(28)18-8-10-20(11-9-18)26(30)34-22-14-12-21(13-15-22)33-25(29)19-6-4-17(5-7-19)23(27)31-3/h4-16H,1-3H3
InChIKeyLUQOBWYWHBUCEA-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.48
Rot. Bonds7

About 1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate

1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate (PubChem CID 142623829) has the molecular formula C26H22O8 and a molecular weight of 462.45 g/mol. Its IUPAC name is 1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
PubChem CID142623829
Molecular FormulaC26H22O8
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC Name1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)OC(C)C)cc3)cc2)cc1
InChIInChI=1S/C26H22O8/c1-16(2)32-24(28)18-8-10-20(11-9-18)26(30)34-22-14-12-21(13-15-22)33-25(29)19-6-4-17(5-7-19)23(27)31-3/h4-16H,1-3H3
InChIKeyLUQOBWYWHBUCEA-UHFFFAOYSA-N
XLogP4.48
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.48
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

propan-2-yl 4-benzoyloxybenzoate
CID 17160844
(4-propan-2-yloxycarbonylphenyl) 4-ethoxybenzoate
CID 17160880
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
(4-propan-2-yloxycarbonylphenyl) 3,5-dichlorobenzoate
CID 17160934
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
propan-2-yl 4-(4-propan-2-yloxycarbonylphenoxy)benzoate
CID 142863752
methyl 4-methoxycarbonyloxybenzoate
CID 584598
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
[4-[1-(methylamino)ethoxycarbonyl]phenyl] 4-methoxybenzoate
CID 163496944
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate (CID 142623829) is 1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)OC(C)C)cc3)cc2)cc1.
What is the InChIKey of 1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate?
The InChIKey is LUQOBWYWHBUCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O8/c1-16(2)32-24(28)18-8-10-20(11-9-18)26(30)34-22-14-12-21(13-15-22)33-25(29)19-6-4-17(5-7-19)23(27)31-3/h4-16H,1-3H3.
What are the key properties of 1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate?
1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate has a molecular weight of 462.45 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 142623829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).