bis[4-(4-methoxyphenyl)phenyl] carbonate

C27H22O5 — CID 57120519

IUPACbis[4-(4-methoxyphenyl)phenyl] carbonate
SMILESCOc1ccc(-c2ccc(OC(=O)Oc3ccc(-c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C27H22O5/c1-29-23-11-3-19(4-12-23)21-7-15-25(16-8-21)31-27(28)32-26-17-9-22(10-18-26)20-5-13-24(30-2)14-6-20/h3-18H,1-2H3
InChIKeyRZJURBSEOWSVBC-UHFFFAOYSA-N
MW426.47 g/mol
LogP6.62
Rot. Bonds6

About bis[4-(4-methoxyphenyl)phenyl] carbonate

bis[4-(4-methoxyphenyl)phenyl] carbonate (PubChem CID 57120519) has the molecular formula C27H22O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is bis[4-(4-methoxyphenyl)phenyl] carbonate.

Molecular Properties

Compound Namebis[4-(4-methoxyphenyl)phenyl] carbonate
PubChem CID57120519
Molecular FormulaC27H22O5
Molecular Weight426.47 g/mol
Exact Mass426.15
IUPAC Namebis[4-(4-methoxyphenyl)phenyl] carbonate
SMILESCOc1ccc(-c2ccc(OC(=O)Oc3ccc(-c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C27H22O5/c1-29-23-11-3-19(4-12-23)21-7-15-25(16-8-21)31-27(28)32-26-17-9-22(10-18-26)20-5-13-24(30-2)14-6-20/h3-18H,1-2H3
InChIKeyRZJURBSEOWSVBC-UHFFFAOYSA-N
XLogP6.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 56.62
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 bis[4-(4-methoxyphenyl)phenyl] carbonate?
The IUPAC name of bis[4-(4-methoxyphenyl)phenyl] carbonate (CID 57120519) is bis[4-(4-methoxyphenyl)phenyl] carbonate.
What is the SMILES notation for bis[4-(4-methoxyphenyl)phenyl] carbonate?
The canonical SMILES for bis[4-(4-methoxyphenyl)phenyl] carbonate is COc1ccc(-c2ccc(OC(=O)Oc3ccc(-c4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[4-(4-methoxyphenyl)phenyl] carbonate?
The InChIKey is RZJURBSEOWSVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O5/c1-29-23-11-3-19(4-12-23)21-7-15-25(16-8-21)31-27(28)32-26-17-9-22(10-18-26)20-5-13-24(30-2)14-6-20/h3-18H,1-2H3.
What are the key properties of bis[4-(4-methoxyphenyl)phenyl] carbonate?
bis[4-(4-methoxyphenyl)phenyl] carbonate has a molecular weight of 426.47 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-methoxyphenyl)phenyl] carbonate is sourced from PubChem (CID 57120519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).