bis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate

C35H38O3 — CID 67180371

IUPACbis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate
SMILESCCc1ccc(C(CCOC(=O)OCCC(c2ccccc2)c2ccc(CC)cc2)c2ccccc2)cc1
InChIInChI=1S/C35H38O3/c1-3-27-15-19-31(20-16-27)33(29-11-7-5-8-12-29)23-25-37-35(36)38-26-24-34(30-13-9-6-10-14-30)32-21-17-28(4-2)18-22-32/h5-22,33-34H,3-4,23-26H2,1-2H3
InChIKeyWFQFLWOONRKTDC-UHFFFAOYSA-N
MW506.69 g/mol
LogP8.71
Rot. Bonds12

About bis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate

bis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate (PubChem CID 67180371) has the molecular formula C35H38O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is bis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate.

Molecular Properties

Compound Namebis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate
PubChem CID67180371
Molecular FormulaC35H38O3
Molecular Weight506.69 g/mol
Exact Mass506.28
IUPAC Namebis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate
SMILESCCc1ccc(C(CCOC(=O)OCCC(c2ccccc2)c2ccc(CC)cc2)c2ccccc2)cc1
InChIInChI=1S/C35H38O3/c1-3-27-15-19-31(20-16-27)33(29-11-7-5-8-12-29)23-25-37-35(36)38-26-24-34(30-13-9-6-10-14-30)32-21-17-28(4-2)18-22-32/h5-22,33-34H,3-4,23-26H2,1-2H3
InChIKeyWFQFLWOONRKTDC-UHFFFAOYSA-N
XLogP8.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate?
The IUPAC name of bis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate (CID 67180371) is bis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate.
What is the SMILES notation for bis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate?
The canonical SMILES for bis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate is CCc1ccc(C(CCOC(=O)OCCC(c2ccccc2)c2ccc(CC)cc2)c2ccccc2)cc1.
What is the InChIKey of bis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate?
The InChIKey is WFQFLWOONRKTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O3/c1-3-27-15-19-31(20-16-27)33(29-11-7-5-8-12-29)23-25-37-35(36)38-26-24-34(30-13-9-6-10-14-30)32-21-17-28(4-2)18-22-32/h5-22,33-34H,3-4,23-26H2,1-2H3.
What are the key properties of bis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate?
bis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate has a molecular weight of 506.69 g/mol, XLogP of 8.71, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate is sourced from PubChem (CID 67180371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).