[4-[3-[4-(6,8-dipentylnaphthalen-2-yl)oxy-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

C64H60F2O4 — CID 58769509

IUPAC[4-[3-[4-(6,8-dipentylnaphthalen-2-yl)oxy-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
SMILESCCCCCc1cc(CCCCC)c2cc(Oc3ccc(C(=O)c4cc(-c5ccc(C(=O)c6ccc(F)cc6)cc5)ccc4-c4ccc(C(=O)c5ccc(F)cc5)cc4)cc3CCCCC)ccc2c1
InChIInChI=1S/C64H60F2O4/c1-4-7-10-13-43-38-51(14-11-8-5-2)59-42-57(35-28-52(59)39-43)70-61-37-30-54(40-53(61)15-12-9-6-3)64(69)60-41-50(44-16-20-46(21-17-44)62(67)48-24-31-55(65)32-25-48)29-36-58(60)45-18-22-47(23-19-45)63(68)49-26-33-56(66)34-27-49/h16-42H,4-15H2,1-3H3
InChIKeyFTKILGBDHYVNCM-UHFFFAOYSA-N
MW931.18 g/mol
LogP17.14
Rot. Bonds22

About [4-[3-[4-(6,8-dipentylnaphthalen-2-yl)oxy-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

[4-[3-[4-(6,8-dipentylnaphthalen-2-yl)oxy-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (PubChem CID 58769509) has the molecular formula C64H60F2O4 and a molecular weight of 931.18 g/mol. Its IUPAC name is [4-[3-[4-(6,8-dipentylnaphthalen-2-yl)oxy-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[3-[4-(6,8-dipentylnaphthalen-2-yl)oxy-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
PubChem CID58769509
Molecular FormulaC64H60F2O4
Molecular Weight931.18 g/mol
Exact Mass930.45
IUPAC Name[4-[3-[4-(6,8-dipentylnaphthalen-2-yl)oxy-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
SMILESCCCCCc1cc(CCCCC)c2cc(Oc3ccc(C(=O)c4cc(-c5ccc(C(=O)c6ccc(F)cc6)cc5)ccc4-c4ccc(C(=O)c5ccc(F)cc5)cc4)cc3CCCCC)ccc2c1
InChIInChI=1S/C64H60F2O4/c1-4-7-10-13-43-38-51(14-11-8-5-2)59-42-57(35-28-52(59)39-43)70-61-37-30-54(40-53(61)15-12-9-6-3)64(69)60-41-50(44-16-20-46(21-17-44)62(67)48-24-31-55(65)32-25-48)29-36-58(60)45-18-22-47(23-19-45)63(68)49-26-33-56(66)34-27-49/h16-42H,4-15H2,1-3H3
InChIKeyFTKILGBDHYVNCM-UHFFFAOYSA-N
XLogP17.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.18
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(6,8-dipentylnaphthalen-2-yl)oxy-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[3-[4-(6,8-dipentylnaphthalen-2-yl)oxy-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (CID 58769509) is [4-[3-[4-(6,8-dipentylnaphthalen-2-yl)oxy-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[3-[4-(6,8-dipentylnaphthalen-2-yl)oxy-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[3-[4-(6,8-dipentylnaphthalen-2-yl)oxy-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is CCCCCc1cc(CCCCC)c2cc(Oc3ccc(C(=O)c4cc(-c5ccc(C(=O)c6ccc(F)cc6)cc5)ccc4-c4ccc(C(=O)c5ccc(F)cc5)cc4)cc3CCCCC)ccc2c1.
What is the InChIKey of [4-[3-[4-(6,8-dipentylnaphthalen-2-yl)oxy-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?
The InChIKey is FTKILGBDHYVNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H60F2O4/c1-4-7-10-13-43-38-51(14-11-8-5-2)59-42-57(35-28-52(59)39-43)70-61-37-30-54(40-53(61)15-12-9-6-3)64(69)60-41-50(44-16-20-46(21-17-44)62(67)48-24-31-55(65)32-25-48)29-36-58(60)45-18-22-47(23-19-45)63(68)49-26-33-56(66)34-27-49/h16-42H,4-15H2,1-3H3.
What are the key properties of [4-[3-[4-(6,8-dipentylnaphthalen-2-yl)oxy-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?
[4-[3-[4-(6,8-dipentylnaphthalen-2-yl)oxy-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone has a molecular weight of 931.18 g/mol, XLogP of 17.14, 22 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-dipentylnaphthalen-2-yl)oxy-3-pentylbenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 58769509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).