methyl 4-[4-[4-(4-methylphenyl)phenyl]phenyl]benzoate;phenyl-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]methanone

C59H43F3O3 — CID 91570271

IUPACmethyl 4-[4-[4-(4-methylphenyl)phenyl]phenyl]benzoate;phenyl-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]methanone
SMILESCOC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C)cc4)cc3)cc2)cc1.O=C(c1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H21F3O.C27H22O2/c33-32(34,35)30-20-18-27(19-21-30)25-12-10-23(11-13-25)22-6-8-24(9-7-22)26-14-16-29(17-15-26)31(36)28-4-2-1-3-5-28;1-19-3-5-20(6-4-19)21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-17-26(18-16-25)27(28)29-2/h1-21H;3-18H,1-2H3
InChIKeyRZSVNKTXDGRVMB-UHFFFAOYSA-N
MW856.98 g/mol
LogP15.72
Rot. Bonds9

About methyl 4-[4-[4-(4-methylphenyl)phenyl]phenyl]benzoate;phenyl-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]methanone

methyl 4-[4-[4-(4-methylphenyl)phenyl]phenyl]benzoate;phenyl-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]methanone (PubChem CID 91570271) has the molecular formula C59H43F3O3 and a molecular weight of 856.98 g/mol. Its IUPAC name is methyl 4-[4-[4-(4-methylphenyl)phenyl]phenyl]benzoate;phenyl-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]methanone.

Molecular Properties

Compound Namemethyl 4-[4-[4-(4-methylphenyl)phenyl]phenyl]benzoate;phenyl-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]methanone
PubChem CID91570271
Molecular FormulaC59H43F3O3
Molecular Weight856.98 g/mol
Exact Mass856.32
IUPAC Namemethyl 4-[4-[4-(4-methylphenyl)phenyl]phenyl]benzoate;phenyl-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]methanone
SMILESCOC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C)cc4)cc3)cc2)cc1.O=C(c1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H21F3O.C27H22O2/c33-32(34,35)30-20-18-27(19-21-30)25-12-10-23(11-13-25)22-6-8-24(9-7-22)26-14-16-29(17-15-26)31(36)28-4-2-1-3-5-28;1-19-3-5-20(6-4-19)21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-17-26(18-16-25)27(28)29-2/h1-21H;3-18H,1-2H3
InChIKeyRZSVNKTXDGRVMB-UHFFFAOYSA-N
XLogP15.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.98
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[4-[4-(4-methylphenyl)phenyl]phenyl]benzoate;phenyl-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]methanone with MolForge

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Related Compounds

Benzoic acid, 4-benzoyl-, methyl ester
CID 349620
Ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
CID 11057350
2-Ethylhexyl 4-Phenylbenzophenone-2'-Carboxylate
CID 135606
Diethyl-p-terphenyl-p,p''-carboxylate
CID 12383728
(1R)-(+)-1-Phenyl-1,2-ethandiyl-bis(4-(trans-4-pentylcyclohe xyl)-benzoat)
CID 57719999
Triphenylmethyl benzoate
CID 621193
Dimethyl 10,10'-bis(2-anthronecarboxylate)
CID 4639370
Methyl 2'-fluoro-1,1'-biphenyl-4-carboxylate
CID 715052
4-[2-(3,4-Dioxo-1-phenyl-3,4-dihydro-naphthalen-2-yl)-ethyl]-benzoic acid ethyl ester
CID 44301247
Methyl 4'-fluoro-1,1'-biphenyl-4-carboxylate
CID 1394448
Methyl 1-triphenylenecarboxylate
CID 362115
Benzoic acid, 4-(trans-4-pentylcyclohexyl)-, trans-4-propylcyclohexyl ester
CID 175349

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-(4-methylphenyl)phenyl]phenyl]benzoate;phenyl-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]methanone?
The IUPAC name of methyl 4-[4-[4-(4-methylphenyl)phenyl]phenyl]benzoate;phenyl-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]methanone (CID 91570271) is methyl 4-[4-[4-(4-methylphenyl)phenyl]phenyl]benzoate;phenyl-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]methanone.
What is the SMILES notation for methyl 4-[4-[4-(4-methylphenyl)phenyl]phenyl]benzoate;phenyl-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]methanone?
The canonical SMILES for methyl 4-[4-[4-(4-methylphenyl)phenyl]phenyl]benzoate;phenyl-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]methanone is COC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C)cc4)cc3)cc2)cc1.O=C(c1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[4-(4-methylphenyl)phenyl]phenyl]benzoate;phenyl-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]methanone?
The InChIKey is RZSVNKTXDGRVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F3O.C27H22O2/c33-32(34,35)30-20-18-27(19-21-30)25-12-10-23(11-13-25)22-6-8-24(9-7-22)26-14-16-29(17-15-26)31(36)28-4-2-1-3-5-28;1-19-3-5-20(6-4-19)21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-17-26(18-16-25)27(28)29-2/h1-21H;3-18H,1-2H3.
What are the key properties of methyl 4-[4-[4-(4-methylphenyl)phenyl]phenyl]benzoate;phenyl-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]methanone?
methyl 4-[4-[4-(4-methylphenyl)phenyl]phenyl]benzoate;phenyl-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]methanone has a molecular weight of 856.98 g/mol, XLogP of 15.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-(4-methylphenyl)phenyl]phenyl]benzoate;phenyl-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]methanone is sourced from PubChem (CID 91570271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).