methyl 2-(3,5-dibutylphenoxy)carbonyloxybenzoate

C23H28O5 — CID 21467781

IUPACmethyl 2-(3,5-dibutylphenoxy)carbonyloxybenzoate
SMILESCCCCc1cc(CCCC)cc(OC(=O)Oc2ccccc2C(=O)OC)c1
InChIInChI=1S/C23H28O5/c1-4-6-10-17-14-18(11-7-5-2)16-19(15-17)27-23(25)28-21-13-9-8-12-20(21)22(24)26-3/h8-9,12-16H,4-7,10-11H2,1-3H3
InChIKeyBCZKETJWSAQXKO-UHFFFAOYSA-N
MW384.47 g/mol
LogP5.74
Rot. Bonds9

About methyl 2-(3,5-dibutylphenoxy)carbonyloxybenzoate

methyl 2-(3,5-dibutylphenoxy)carbonyloxybenzoate (PubChem CID 21467781) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is methyl 2-(3,5-dibutylphenoxy)carbonyloxybenzoate.

Molecular Properties

Compound Namemethyl 2-(3,5-dibutylphenoxy)carbonyloxybenzoate
PubChem CID21467781
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Namemethyl 2-(3,5-dibutylphenoxy)carbonyloxybenzoate
SMILESCCCCc1cc(CCCC)cc(OC(=O)Oc2ccccc2C(=O)OC)c1
InChIInChI=1S/C23H28O5/c1-4-6-10-17-14-18(11-7-5-2)16-19(15-17)27-23(25)28-21-13-9-8-12-20(21)22(24)26-3/h8-9,12-16H,4-7,10-11H2,1-3H3
InChIKeyBCZKETJWSAQXKO-UHFFFAOYSA-N
XLogP5.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.47
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dibutylphenoxy)carbonyloxybenzoate?
The IUPAC name of methyl 2-(3,5-dibutylphenoxy)carbonyloxybenzoate (CID 21467781) is methyl 2-(3,5-dibutylphenoxy)carbonyloxybenzoate.
What is the SMILES notation for methyl 2-(3,5-dibutylphenoxy)carbonyloxybenzoate?
The canonical SMILES for methyl 2-(3,5-dibutylphenoxy)carbonyloxybenzoate is CCCCc1cc(CCCC)cc(OC(=O)Oc2ccccc2C(=O)OC)c1.
What is the InChIKey of methyl 2-(3,5-dibutylphenoxy)carbonyloxybenzoate?
The InChIKey is BCZKETJWSAQXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5/c1-4-6-10-17-14-18(11-7-5-2)16-19(15-17)27-23(25)28-21-13-9-8-12-20(21)22(24)26-3/h8-9,12-16H,4-7,10-11H2,1-3H3.
What are the key properties of methyl 2-(3,5-dibutylphenoxy)carbonyloxybenzoate?
methyl 2-(3,5-dibutylphenoxy)carbonyloxybenzoate has a molecular weight of 384.47 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dibutylphenoxy)carbonyloxybenzoate is sourced from PubChem (CID 21467781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).