ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate

C36H46O4 — CID 91606388

IUPACethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
SMILESCC.CC.CC.CC.Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(-c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H22O4.4C2H6/c1-19-3-7-21(8-4-19)22-9-11-23(12-10-22)27(29)32-26-17-13-24(14-18-26)28(30)31-25-15-5-20(2)6-16-25;4*1-2/h3-18H,1-2H3;4*1-2H3
InChIKeyXVLXCHOGFIGFON-UHFFFAOYSA-N
MW542.76 g/mol
LogP10.51
Rot. Bonds5

About ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate

ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate (PubChem CID 91606388) has the molecular formula C36H46O4 and a molecular weight of 542.76 g/mol. Its IUPAC name is ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate.

Molecular Properties

Compound Nameethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
PubChem CID91606388
Molecular FormulaC36H46O4
Molecular Weight542.76 g/mol
Exact Mass542.34
IUPAC Nameethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
SMILESCC.CC.CC.CC.Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(-c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H22O4.4C2H6/c1-19-3-7-21(8-4-19)22-9-11-23(12-10-22)27(29)32-26-17-13-24(14-18-26)28(30)31-25-15-5-20(2)6-16-25;4*1-2/h3-18H,1-2H3;4*1-2H3
InChIKeyXVLXCHOGFIGFON-UHFFFAOYSA-N
XLogP10.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
[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
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate
CID 145376493
ethane;[4-[(4-methylphenoxy)methoxy]phenyl] 4-methylbenzoate
CID 90859529
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384

Frequently Asked Questions

What is the IUPAC name of ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate?
The IUPAC name of ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate (CID 91606388) is ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate.
What is the SMILES notation for ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate?
The canonical SMILES for ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate is CC.CC.CC.CC.Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(-c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate?
The InChIKey is XVLXCHOGFIGFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O4.4C2H6/c1-19-3-7-21(8-4-19)22-9-11-23(12-10-22)27(29)32-26-17-13-24(14-18-26)28(30)31-25-15-5-20(2)6-16-25;4*1-2/h3-18H,1-2H3;4*1-2H3.
What are the key properties of ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate?
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate has a molecular weight of 542.76 g/mol, XLogP of 10.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate is sourced from PubChem (CID 91606388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).