benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone

C88H57F3O8 — CID 160757901

IUPACbenzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone
SMILESO=C(c1ccc(C#Cc2ccccc2)cc1)c1ccc(Oc2ccc(Oc3ccc(C(=O)c4ccc(C#Cc5ccccc5)cc4)cc3)cc2)cc1.O=C(c1ccc(F)cc1)c1ccc(C#Cc2ccccc2)cc1.O=C(c1ccc(F)cc1)c1ccc(F)cc1.Oc1ccc(O)cc1
InChIInChI=1S/C48H30O4.C21H13FO.C13H8F2O.C6H6O2/c49-47(39-19-15-37(16-20-39)13-11-35-7-3-1-4-8-35)41-23-27-43(28-24-41)51-45-31-33-46(34-32-45)52-44-29-25-42(26-30-44)48(50)40-21-17-38(18-22-40)14-12-36-9-5-2-6-10-36;22-20-14-12-19(13-15-20)21(23)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;7-5-1-2-6(8)4-3-5/h1-10,15-34H;1-5,8-15H;1-8H;1-4,7-8H
InChIKeyRXRCIGFVRAQRFH-UHFFFAOYSA-N
MW1299.41 g/mol
LogP19.28
Rot. Bonds12

About benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone

benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone (PubChem CID 160757901) has the molecular formula C88H57F3O8 and a molecular weight of 1299.41 g/mol. Its IUPAC name is benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone.

Molecular Properties

Compound Namebenzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone
PubChem CID160757901
Molecular FormulaC88H57F3O8
Molecular Weight1299.41 g/mol
Exact Mass1298.40
IUPAC Namebenzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone
SMILESO=C(c1ccc(C#Cc2ccccc2)cc1)c1ccc(Oc2ccc(Oc3ccc(C(=O)c4ccc(C#Cc5ccccc5)cc4)cc3)cc2)cc1.O=C(c1ccc(F)cc1)c1ccc(C#Cc2ccccc2)cc1.O=C(c1ccc(F)cc1)c1ccc(F)cc1.Oc1ccc(O)cc1
InChIInChI=1S/C48H30O4.C21H13FO.C13H8F2O.C6H6O2/c49-47(39-19-15-37(16-20-39)13-11-35-7-3-1-4-8-35)41-23-27-43(28-24-41)51-45-31-33-46(34-32-45)52-44-29-25-42(26-30-44)48(50)40-21-17-38(18-22-40)14-12-36-9-5-2-6-10-36;22-20-14-12-19(13-15-20)21(23)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;7-5-1-2-6(8)4-3-5/h1-10,15-34H;1-5,8-15H;1-8H;1-4,7-8H
InChIKeyRXRCIGFVRAQRFH-UHFFFAOYSA-N
XLogP19.28
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001299.41
LogP ≤ 519.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone with MolForge

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Related Compounds

[4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone
CID 59782555
(4-fluorophenyl)-[3-(2-phenylethynyl)phenyl]methanone
CID 68993545
[4-[4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-diphenylmethyl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone
CID 59648946
benzene-1,4-diol;bis(4-fluorophenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone
CID 158296808
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
(4-fluorophenyl)-phenylmethanone
CID 161464622
(4-fluorophenyl)-[4-[2-[4-(4-iodobenzoyl)phenyl]ethynyl]phenyl]methanone
CID 70875973
(2,4-difluorophenyl)-(4-phenoxyphenyl)methanone
CID 146007872
N'-(4-fluorophenyl)-4-(4-hydroxyphenoxy)benzohydrazide
CID 172676933
[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]methanone
CID 90444002
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
[4-[4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-diphenylmethyl]phenoxy]phenyl]-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanone
CID 59648952

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone?
The IUPAC name of benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone (CID 160757901) is benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone.
What is the SMILES notation for benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone?
The canonical SMILES for benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone is O=C(c1ccc(C#Cc2ccccc2)cc1)c1ccc(Oc2ccc(Oc3ccc(C(=O)c4ccc(C#Cc5ccccc5)cc4)cc3)cc2)cc1.O=C(c1ccc(F)cc1)c1ccc(C#Cc2ccccc2)cc1.O=C(c1ccc(F)cc1)c1ccc(F)cc1.Oc1ccc(O)cc1.
What is the InChIKey of benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone?
The InChIKey is RXRCIGFVRAQRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30O4.C21H13FO.C13H8F2O.C6H6O2/c49-47(39-19-15-37(16-20-39)13-11-35-7-3-1-4-8-35)41-23-27-43(28-24-41)51-45-31-33-46(34-32-45)52-44-29-25-42(26-30-44)48(50)40-21-17-38(18-22-40)14-12-36-9-5-2-6-10-36;22-20-14-12-19(13-15-20)21(23)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;7-5-1-2-6(8)4-3-5/h1-10,15-34H;1-5,8-15H;1-8H;1-4,7-8H.
What are the key properties of benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone?
benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone has a molecular weight of 1299.41 g/mol, XLogP of 19.28, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone is sourced from PubChem (CID 160757901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).