1-chloro-4-[4-[3-[4-[4-(difluoromethoxy)phenyl]phenyl]-3-(4-ethoxyphenyl)-2-(4-pentylphenyl)butyl]phenyl]-2-fluorobenzene

C48H46ClF3O2 — CID 57079591

IUPAC1-chloro-4-[4-[3-[4-[4-(difluoromethoxy)phenyl]phenyl]-3-(4-ethoxyphenyl)-2-(4-pentylphenyl)butyl]phenyl]-2-fluorobenzene
SMILESCCCCCc1ccc(C(Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)C(C)(c2ccc(OCC)cc2)c2ccc(-c3ccc(OC(F)F)cc3)cc2)cc1
InChIInChI=1S/C48H46ClF3O2/c1-4-6-7-8-33-9-15-38(16-10-33)44(31-34-11-13-37(14-12-34)39-21-30-45(49)46(50)32-39)48(3,41-24-28-42(29-25-41)53-5-2)40-22-17-35(18-23-40)36-19-26-43(27-20-36)54-47(51)52/h9-30,32,44,47H,4-8,31H2,1-3H3
InChIKeyKHXNSFHZJNYNMI-UHFFFAOYSA-N
MW747.34 g/mol
LogP13.88
Rot. Bonds16

About 1-chloro-4-[4-[3-[4-[4-(difluoromethoxy)phenyl]phenyl]-3-(4-ethoxyphenyl)-2-(4-pentylphenyl)butyl]phenyl]-2-fluorobenzene

1-chloro-4-[4-[3-[4-[4-(difluoromethoxy)phenyl]phenyl]-3-(4-ethoxyphenyl)-2-(4-pentylphenyl)butyl]phenyl]-2-fluorobenzene (PubChem CID 57079591) has the molecular formula C48H46ClF3O2 and a molecular weight of 747.34 g/mol. Its IUPAC name is 1-chloro-4-[4-[3-[4-[4-(difluoromethoxy)phenyl]phenyl]-3-(4-ethoxyphenyl)-2-(4-pentylphenyl)butyl]phenyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-chloro-4-[4-[3-[4-[4-(difluoromethoxy)phenyl]phenyl]-3-(4-ethoxyphenyl)-2-(4-pentylphenyl)butyl]phenyl]-2-fluorobenzene
PubChem CID57079591
Molecular FormulaC48H46ClF3O2
Molecular Weight747.34 g/mol
Exact Mass746.31
IUPAC Name1-chloro-4-[4-[3-[4-[4-(difluoromethoxy)phenyl]phenyl]-3-(4-ethoxyphenyl)-2-(4-pentylphenyl)butyl]phenyl]-2-fluorobenzene
SMILESCCCCCc1ccc(C(Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)C(C)(c2ccc(OCC)cc2)c2ccc(-c3ccc(OC(F)F)cc3)cc2)cc1
InChIInChI=1S/C48H46ClF3O2/c1-4-6-7-8-33-9-15-38(16-10-33)44(31-34-11-13-37(14-12-34)39-21-30-45(49)46(50)32-39)48(3,41-24-28-42(29-25-41)53-5-2)40-22-17-35(18-23-40)36-19-26-43(27-20-36)54-47(51)52/h9-30,32,44,47H,4-8,31H2,1-3H3
InChIKeyKHXNSFHZJNYNMI-UHFFFAOYSA-N
XLogP13.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.34
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-chloro-4-[4-[3-[4-[4-(difluoromethoxy)phenyl]phenyl]-3-(4-ethoxyphenyl)-2-(4-pentylphenyl)butyl]phenyl]-2-fluorobenzene?
The IUPAC name of 1-chloro-4-[4-[3-[4-[4-(difluoromethoxy)phenyl]phenyl]-3-(4-ethoxyphenyl)-2-(4-pentylphenyl)butyl]phenyl]-2-fluorobenzene (CID 57079591) is 1-chloro-4-[4-[3-[4-[4-(difluoromethoxy)phenyl]phenyl]-3-(4-ethoxyphenyl)-2-(4-pentylphenyl)butyl]phenyl]-2-fluorobenzene.
What is the SMILES notation for 1-chloro-4-[4-[3-[4-[4-(difluoromethoxy)phenyl]phenyl]-3-(4-ethoxyphenyl)-2-(4-pentylphenyl)butyl]phenyl]-2-fluorobenzene?
The canonical SMILES for 1-chloro-4-[4-[3-[4-[4-(difluoromethoxy)phenyl]phenyl]-3-(4-ethoxyphenyl)-2-(4-pentylphenyl)butyl]phenyl]-2-fluorobenzene is CCCCCc1ccc(C(Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)C(C)(c2ccc(OCC)cc2)c2ccc(-c3ccc(OC(F)F)cc3)cc2)cc1.
What is the InChIKey of 1-chloro-4-[4-[3-[4-[4-(difluoromethoxy)phenyl]phenyl]-3-(4-ethoxyphenyl)-2-(4-pentylphenyl)butyl]phenyl]-2-fluorobenzene?
The InChIKey is KHXNSFHZJNYNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46ClF3O2/c1-4-6-7-8-33-9-15-38(16-10-33)44(31-34-11-13-37(14-12-34)39-21-30-45(49)46(50)32-39)48(3,41-24-28-42(29-25-41)53-5-2)40-22-17-35(18-23-40)36-19-26-43(27-20-36)54-47(51)52/h9-30,32,44,47H,4-8,31H2,1-3H3.
What are the key properties of 1-chloro-4-[4-[3-[4-[4-(difluoromethoxy)phenyl]phenyl]-3-(4-ethoxyphenyl)-2-(4-pentylphenyl)butyl]phenyl]-2-fluorobenzene?
1-chloro-4-[4-[3-[4-[4-(difluoromethoxy)phenyl]phenyl]-3-(4-ethoxyphenyl)-2-(4-pentylphenyl)butyl]phenyl]-2-fluorobenzene has a molecular weight of 747.34 g/mol, XLogP of 13.88, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-[3-[4-[4-(difluoromethoxy)phenyl]phenyl]-3-(4-ethoxyphenyl)-2-(4-pentylphenyl)butyl]phenyl]-2-fluorobenzene is sourced from PubChem (CID 57079591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).