[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate

C29H22O6 — CID 59024973

IUPAC[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(OC(=O)c3ccc(-c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C29H22O6/c1-19-3-5-20(6-4-19)21-7-9-23(10-8-21)28(31)34-26-17-13-24(14-18-26)29(32)35-25-15-11-22(12-16-25)27(30)33-2/h3-18H,1-2H3
InChIKeyYBSFWROKQMUTNY-UHFFFAOYSA-N
MW466.49 g/mol
LogP5.89
Rot. Bonds6

About [4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate

[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate (PubChem CID 59024973) has the molecular formula C29H22O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is [4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate.

Molecular Properties

Compound Name[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
PubChem CID59024973
Molecular FormulaC29H22O6
Molecular Weight466.49 g/mol
Exact Mass466.14
IUPAC Name[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(OC(=O)c3ccc(-c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C29H22O6/c1-19-3-5-20(6-4-19)21-7-9-23(10-8-21)28(31)34-26-17-13-24(14-18-26)29(32)35-25-15-11-22(12-16-25)27(30)33-2/h3-18H,1-2H3
InChIKeyYBSFWROKQMUTNY-UHFFFAOYSA-N
XLogP5.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
[4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate
CID 54412495
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate?
The IUPAC name of [4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate (CID 59024973) is [4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate.
What is the SMILES notation for [4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate?
The canonical SMILES for [4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate is COC(=O)c1ccc(OC(=O)c2ccc(OC(=O)c3ccc(-c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate?
The InChIKey is YBSFWROKQMUTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O6/c1-19-3-5-20(6-4-19)21-7-9-23(10-8-21)28(31)34-26-17-13-24(14-18-26)29(32)35-25-15-11-22(12-16-25)27(30)33-2/h3-18H,1-2H3.
What are the key properties of [4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate?
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate has a molecular weight of 466.49 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate is sourced from PubChem (CID 59024973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).