sodium [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzene-5-id-1-yl]methanone

C46H31F4NaO5 — CID 58185832

IUPACsodium [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzene-5-id-1-yl]methanone
SMILESCOc1ccc(-c2ccc(Oc3ccc(C(=O)c4c[c-]c(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)cc5)cc4)cc3C)cc2)cc1.[Na+]
InChIInChI=1S/C46H31F4O5.Na/c1-27-26-34(14-25-40(27)54-38-19-8-31(9-20-38)29-4-15-35(52-3)16-5-29)45(51)33-12-23-37(24-13-33)53-36-17-6-30(7-18-36)32-10-21-39(22-11-32)55-46-43(49)41(47)28(2)42(48)44(46)50;/h4-23,25-26H,1-3H3;/q-1;+1
InChIKeyCQAFBJYIMDSDKQ-UHFFFAOYSA-N
MW762.73 g/mol
LogP9.61
Rot. Bonds11

About sodium [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzene-5-id-1-yl]methanone

sodium [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzene-5-id-1-yl]methanone (PubChem CID 58185832) has the molecular formula C46H31F4NaO5 and a molecular weight of 762.73 g/mol. Its IUPAC name is sodium [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzene-5-id-1-yl]methanone.

Molecular Properties

Compound Namesodium [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzene-5-id-1-yl]methanone
PubChem CID58185832
Molecular FormulaC46H31F4NaO5
Molecular Weight762.73 g/mol
Exact Mass762.20
IUPAC Namesodium [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzene-5-id-1-yl]methanone
SMILESCOc1ccc(-c2ccc(Oc3ccc(C(=O)c4c[c-]c(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)cc5)cc4)cc3C)cc2)cc1.[Na+]
InChIInChI=1S/C46H31F4O5.Na/c1-27-26-34(14-25-40(27)54-38-19-8-31(9-20-38)29-4-15-35(52-3)16-5-29)45(51)33-12-23-37(24-13-33)53-36-17-6-30(7-18-36)32-10-21-39(22-11-32)55-46-43(49)41(47)28(2)42(48)44(46)50;/h4-23,25-26H,1-3H3;/q-1;+1
InChIKeyCQAFBJYIMDSDKQ-UHFFFAOYSA-N
XLogP9.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.73
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]methanone
CID 58185833
(4-methoxyphenyl)-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]methanone
CID 58690167
(3,4-dimethylphenyl)-[4-(4-methoxyphenoxy)-3-methylphenyl]methanone
CID 59022177
2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 140563367
(3,4-dimethylphenyl)-(4-methoxy-3-methylphenyl)methanone;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 162090190
[4-(4-methoxyphenoxy)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone;vanadium
CID 157190670
[6-(3-methyl-4-phenoxybenzoyl)naphthalen-2-yl]-(3-methyl-4-phenoxyphenyl)methanone
CID 23054764
methanesulfonyl chloride;[4-(4-methoxy-2-methylphenoxy)phenyl]-(4-methylphenyl)methanone
CID 90751241
1,2,4,5-tetrafluoro-3-methyl-6-[4-[4-[2-methyl-3-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenoxy]phenyl]phenoxy]benzene
CID 58185850
[4-[4-[4-[4-[4-[4-[4-(4-methoxyphenoxy)benzoyl]phenoxy]phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 20643575
(4-fluoro-3-methoxyphenyl)-(4-methoxy-3-methylphenyl)methanone
CID 81283370
methane;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 161368875

Frequently Asked Questions

What is the IUPAC name of sodium [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzene-5-id-1-yl]methanone?
The IUPAC name of sodium [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzene-5-id-1-yl]methanone (CID 58185832) is sodium [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzene-5-id-1-yl]methanone.
What is the SMILES notation for sodium [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzene-5-id-1-yl]methanone?
The canonical SMILES for sodium [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzene-5-id-1-yl]methanone is COc1ccc(-c2ccc(Oc3ccc(C(=O)c4c[c-]c(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)cc5)cc4)cc3C)cc2)cc1.[Na+].
What is the InChIKey of sodium [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzene-5-id-1-yl]methanone?
The InChIKey is CQAFBJYIMDSDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31F4O5.Na/c1-27-26-34(14-25-40(27)54-38-19-8-31(9-20-38)29-4-15-35(52-3)16-5-29)45(51)33-12-23-37(24-13-33)53-36-17-6-30(7-18-36)32-10-21-39(22-11-32)55-46-43(49)41(47)28(2)42(48)44(46)50;/h4-23,25-26H,1-3H3;/q-1;+1.
What are the key properties of sodium [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzene-5-id-1-yl]methanone?
sodium [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzene-5-id-1-yl]methanone has a molecular weight of 762.73 g/mol, XLogP of 9.61, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzene-5-id-1-yl]methanone is sourced from PubChem (CID 58185832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).