benzyl 4-[4-[9-[4-(4-methyl-3-phenylmethoxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-3-(trifluoromethyl)benzoate

C54H39F3O5 — CID 59872775

IUPACbenzyl 4-[4-[9-[4-(4-methyl-3-phenylmethoxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-3-(trifluoromethyl)benzoate
SMILESCc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C(=O)OCc6ccccc6)cc5C(F)(F)F)cc4)c4ccccc4-c4ccccc43)cc2)cc1OCc1ccccc1
InChIInChI=1S/C54H39F3O5/c1-36-20-26-44(33-51(36)59-34-37-12-4-2-5-13-37)61-42-27-22-40(23-28-42)53(47-18-10-8-16-45(47)46-17-9-11-19-48(46)53)41-24-29-43(30-25-41)62-50-31-21-39(32-49(50)54(55,56)57)52(58)60-35-38-14-6-3-7-15-38/h2-33H,34-35H2,1H3
InChIKeyDVXKNRRCSXWXOI-UHFFFAOYSA-N
MW824.89 g/mol
LogP13.90
Rot. Bonds12

About benzyl 4-[4-[9-[4-(4-methyl-3-phenylmethoxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-3-(trifluoromethyl)benzoate

benzyl 4-[4-[9-[4-(4-methyl-3-phenylmethoxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-3-(trifluoromethyl)benzoate (PubChem CID 59872775) has the molecular formula C54H39F3O5 and a molecular weight of 824.89 g/mol. Its IUPAC name is benzyl 4-[4-[9-[4-(4-methyl-3-phenylmethoxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namebenzyl 4-[4-[9-[4-(4-methyl-3-phenylmethoxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-3-(trifluoromethyl)benzoate
PubChem CID59872775
Molecular FormulaC54H39F3O5
Molecular Weight824.89 g/mol
Exact Mass824.27
IUPAC Namebenzyl 4-[4-[9-[4-(4-methyl-3-phenylmethoxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-3-(trifluoromethyl)benzoate
SMILESCc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C(=O)OCc6ccccc6)cc5C(F)(F)F)cc4)c4ccccc4-c4ccccc43)cc2)cc1OCc1ccccc1
InChIInChI=1S/C54H39F3O5/c1-36-20-26-44(33-51(36)59-34-37-12-4-2-5-13-37)61-42-27-22-40(23-28-42)53(47-18-10-8-16-45(47)46-17-9-11-19-48(46)53)41-24-29-43(30-25-41)62-50-31-21-39(32-49(50)54(55,56)57)52(58)60-35-38-14-6-3-7-15-38/h2-33H,34-35H2,1H3
InChIKeyDVXKNRRCSXWXOI-UHFFFAOYSA-N
XLogP13.90
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.89
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[4-[9-[4-(4-methyl-3-phenylmethoxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-3-(trifluoromethyl)benzoate with MolForge

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Related Compounds

2-amino-5-[4-[9-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenol
CID 22979019
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
9,9-bis[4-(2-aminophenoxy)phenyl]fluorene-3-carboxylic acid
CID 139816339
propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate
CID 139980831
4-[4-[9-[4-(4-carboxyphenoxy)-3-phenylphenyl]fluoren-9-yl]-2-phenylphenoxy]benzoic acid
CID 69231179
benzyl 3-(4-bromo-3-methylphenoxy)benzoate
CID 58853613
benzyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289043
4-[9-[4-[[6-[[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenoxy]methyl]cyclodeca-1,3,5,7,9-pentaen-1-yl]methoxy]phenyl]fluoren-9-yl]phenol;4-[9-[4-[[4-[[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenoxy]methyl]phenyl]methoxy]phenyl]fluoren-9-yl]phenol;methane
CID 161011304
2-amino-1-(4-methyl-3-phenylmethoxyphenyl)ethanone
CID 117391400
ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane
CID 158916697
1-[4-[(4-methoxyphenyl)methoxy]-3-(trifluoromethyl)phenyl]ethanone
CID 59384444
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[9-[4-(4-methyl-3-phenylmethoxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-3-(trifluoromethyl)benzoate?
The IUPAC name of benzyl 4-[4-[9-[4-(4-methyl-3-phenylmethoxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-3-(trifluoromethyl)benzoate (CID 59872775) is benzyl 4-[4-[9-[4-(4-methyl-3-phenylmethoxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for benzyl 4-[4-[9-[4-(4-methyl-3-phenylmethoxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-3-(trifluoromethyl)benzoate?
The canonical SMILES for benzyl 4-[4-[9-[4-(4-methyl-3-phenylmethoxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-3-(trifluoromethyl)benzoate is Cc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C(=O)OCc6ccccc6)cc5C(F)(F)F)cc4)c4ccccc4-c4ccccc43)cc2)cc1OCc1ccccc1.
What is the InChIKey of benzyl 4-[4-[9-[4-(4-methyl-3-phenylmethoxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-3-(trifluoromethyl)benzoate?
The InChIKey is DVXKNRRCSXWXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39F3O5/c1-36-20-26-44(33-51(36)59-34-37-12-4-2-5-13-37)61-42-27-22-40(23-28-42)53(47-18-10-8-16-45(47)46-17-9-11-19-48(46)53)41-24-29-43(30-25-41)62-50-31-21-39(32-49(50)54(55,56)57)52(58)60-35-38-14-6-3-7-15-38/h2-33H,34-35H2,1H3.
What are the key properties of benzyl 4-[4-[9-[4-(4-methyl-3-phenylmethoxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-3-(trifluoromethyl)benzoate?
benzyl 4-[4-[9-[4-(4-methyl-3-phenylmethoxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-3-(trifluoromethyl)benzoate has a molecular weight of 824.89 g/mol, XLogP of 13.90, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[9-[4-(4-methyl-3-phenylmethoxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 59872775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).