(4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate

C26H22O7 — CID 145123611

IUPAC(4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate
SMILESC=C(C)OC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C)cc3)c(C)c2)cc1
InChIInChI=1S/C26H22O7/c1-16(2)30-26(29)33-21-11-7-19(8-12-21)24(27)32-22-13-14-23(18(4)15-22)25(28)31-20-9-5-17(3)6-10-20/h5-15H,1H2,2-4H3
InChIKeyXDSQLEBCZCLNLR-UHFFFAOYSA-N
MW446.46 g/mol
LogP5.79
Rot. Bonds6

About (4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate

(4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate (PubChem CID 145123611) has the molecular formula C26H22O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is (4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate.

Molecular Properties

Compound Name(4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate
PubChem CID145123611
Molecular FormulaC26H22O7
Molecular Weight446.46 g/mol
Exact Mass446.14
IUPAC Name(4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate
SMILESC=C(C)OC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C)cc3)c(C)c2)cc1
InChIInChI=1S/C26H22O7/c1-16(2)30-26(29)33-21-11-7-19(8-12-21)24(27)32-22-13-14-23(18(4)15-22)25(28)31-20-9-5-17(3)6-10-20/h5-15H,1H2,2-4H3
InChIKeyXDSQLEBCZCLNLR-UHFFFAOYSA-N
XLogP5.79
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate with MolForge

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Related Compounds

[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[4-(4-acetyloxy-2-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 58960600
(4-methoxycarbonylphenyl) 2,4-dimethylbenzoate
CID 8961318
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
(4-cyano-3-methylphenyl) 4-methylbenzoate
CID 145215466
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
(3-fluoro-4-methylphenyl) 4-methylbenzoate
CID 22944687
[4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate
CID 54342277
(4-phenylphenyl) prop-1-en-2-yl carbonate
CID 167089525

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate?
The IUPAC name of (4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate (CID 145123611) is (4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate.
What is the SMILES notation for (4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate?
The canonical SMILES for (4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate is C=C(C)OC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C)cc3)c(C)c2)cc1.
What is the InChIKey of (4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate?
The InChIKey is XDSQLEBCZCLNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O7/c1-16(2)30-26(29)33-21-11-7-19(8-12-21)24(27)32-22-13-14-23(18(4)15-22)25(28)31-20-9-5-17(3)6-10-20/h5-15H,1H2,2-4H3.
What are the key properties of (4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate?
(4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate has a molecular weight of 446.46 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate is sourced from PubChem (CID 145123611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).