[4-[3-[4-[6,8-bis(3-methylbutyl)naphthalen-2-yl]oxy-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

C64H60F2O4 — CID 58769595

IUPAC[4-[3-[4-[6,8-bis(3-methylbutyl)naphthalen-2-yl]oxy-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
SMILESCC(C)CCc1cc(CCC(C)C)c2cc(Oc3ccc(C(=O)c4cc(-c5ccc(C(=O)c6ccc(F)cc6)cc5)ccc4-c4ccc(C(=O)c5ccc(F)cc5)cc4)cc3CCC(C)C)ccc2c1
InChIInChI=1S/C64H60F2O4/c1-40(2)7-10-43-35-51(11-8-41(3)4)59-39-57(32-25-52(59)36-43)70-61-34-27-54(37-53(61)12-9-42(5)6)64(69)60-38-50(44-13-17-46(18-14-44)62(67)48-21-28-55(65)29-22-48)26-33-58(60)45-15-19-47(20-16-45)63(68)49-23-30-56(66)31-24-49/h13-42H,7-12H2,1-6H3
InChIKeyLQOOBXOMMQRZMO-UHFFFAOYSA-N
MW931.18 g/mol
LogP16.70
Rot. Bonds19

About [4-[3-[4-[6,8-bis(3-methylbutyl)naphthalen-2-yl]oxy-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

[4-[3-[4-[6,8-bis(3-methylbutyl)naphthalen-2-yl]oxy-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (PubChem CID 58769595) has the molecular formula C64H60F2O4 and a molecular weight of 931.18 g/mol. Its IUPAC name is [4-[3-[4-[6,8-bis(3-methylbutyl)naphthalen-2-yl]oxy-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[3-[4-[6,8-bis(3-methylbutyl)naphthalen-2-yl]oxy-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
PubChem CID58769595
Molecular FormulaC64H60F2O4
Molecular Weight931.18 g/mol
Exact Mass930.45
IUPAC Name[4-[3-[4-[6,8-bis(3-methylbutyl)naphthalen-2-yl]oxy-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
SMILESCC(C)CCc1cc(CCC(C)C)c2cc(Oc3ccc(C(=O)c4cc(-c5ccc(C(=O)c6ccc(F)cc6)cc5)ccc4-c4ccc(C(=O)c5ccc(F)cc5)cc4)cc3CCC(C)C)ccc2c1
InChIInChI=1S/C64H60F2O4/c1-40(2)7-10-43-35-51(11-8-41(3)4)59-39-57(32-25-52(59)36-43)70-61-34-27-54(37-53(61)12-9-42(5)6)64(69)60-38-50(44-13-17-46(18-14-44)62(67)48-21-28-55(65)29-22-48)26-33-58(60)45-15-19-47(20-16-45)63(68)49-23-30-56(66)31-24-49/h13-42H,7-12H2,1-6H3
InChIKeyLQOOBXOMMQRZMO-UHFFFAOYSA-N
XLogP16.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.18
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[6,8-bis(3-methylbutyl)naphthalen-2-yl]oxy-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[3-[4-[6,8-bis(3-methylbutyl)naphthalen-2-yl]oxy-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (CID 58769595) is [4-[3-[4-[6,8-bis(3-methylbutyl)naphthalen-2-yl]oxy-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[3-[4-[6,8-bis(3-methylbutyl)naphthalen-2-yl]oxy-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[3-[4-[6,8-bis(3-methylbutyl)naphthalen-2-yl]oxy-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is CC(C)CCc1cc(CCC(C)C)c2cc(Oc3ccc(C(=O)c4cc(-c5ccc(C(=O)c6ccc(F)cc6)cc5)ccc4-c4ccc(C(=O)c5ccc(F)cc5)cc4)cc3CCC(C)C)ccc2c1.
What is the InChIKey of [4-[3-[4-[6,8-bis(3-methylbutyl)naphthalen-2-yl]oxy-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?
The InChIKey is LQOOBXOMMQRZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H60F2O4/c1-40(2)7-10-43-35-51(11-8-41(3)4)59-39-57(32-25-52(59)36-43)70-61-34-27-54(37-53(61)12-9-42(5)6)64(69)60-38-50(44-13-17-46(18-14-44)62(67)48-21-28-55(65)29-22-48)26-33-58(60)45-15-19-47(20-16-45)63(68)49-23-30-56(66)31-24-49/h13-42H,7-12H2,1-6H3.
What are the key properties of [4-[3-[4-[6,8-bis(3-methylbutyl)naphthalen-2-yl]oxy-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?
[4-[3-[4-[6,8-bis(3-methylbutyl)naphthalen-2-yl]oxy-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone has a molecular weight of 931.18 g/mol, XLogP of 16.70, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[6,8-bis(3-methylbutyl)naphthalen-2-yl]oxy-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 58769595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).