4-bromo-2-[5-(4-fluorophenyl)pentoxy]-1-methoxybenzene

C18H20BrFO2 — CID 18971756

IUPAC4-bromo-2-[5-(4-fluorophenyl)pentoxy]-1-methoxybenzene
SMILESCOc1ccc(Br)cc1OCCCCCc1ccc(F)cc1
InChIInChI=1S/C18H20BrFO2/c1-21-17-11-8-15(19)13-18(17)22-12-4-2-3-5-14-6-9-16(20)10-7-14/h6-11,13H,2-5,12H2,1H3
InChIKeyFDECLVLZEQUZKM-UHFFFAOYSA-N
MW367.26 g/mol
LogP5.39
Rot. Bonds8

About 4-bromo-2-[5-(4-fluorophenyl)pentoxy]-1-methoxybenzene

4-bromo-2-[5-(4-fluorophenyl)pentoxy]-1-methoxybenzene (PubChem CID 18971756) has the molecular formula C18H20BrFO2 and a molecular weight of 367.26 g/mol. Its IUPAC name is 4-bromo-2-[5-(4-fluorophenyl)pentoxy]-1-methoxybenzene.

Molecular Properties

Compound Name4-bromo-2-[5-(4-fluorophenyl)pentoxy]-1-methoxybenzene
PubChem CID18971756
Molecular FormulaC18H20BrFO2
Molecular Weight367.26 g/mol
Exact Mass366.06
IUPAC Name4-bromo-2-[5-(4-fluorophenyl)pentoxy]-1-methoxybenzene
SMILESCOc1ccc(Br)cc1OCCCCCc1ccc(F)cc1
InChIInChI=1S/C18H20BrFO2/c1-21-17-11-8-15(19)13-18(17)22-12-4-2-3-5-14-6-9-16(20)10-7-14/h6-11,13H,2-5,12H2,1H3
InChIKeyFDECLVLZEQUZKM-UHFFFAOYSA-N
XLogP5.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.26
LogP ≤ 55.39
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 4-bromo-2-[5-(4-fluorophenyl)pentoxy]-1-methoxybenzene?
The IUPAC name of 4-bromo-2-[5-(4-fluorophenyl)pentoxy]-1-methoxybenzene (CID 18971756) is 4-bromo-2-[5-(4-fluorophenyl)pentoxy]-1-methoxybenzene.
What is the SMILES notation for 4-bromo-2-[5-(4-fluorophenyl)pentoxy]-1-methoxybenzene?
The canonical SMILES for 4-bromo-2-[5-(4-fluorophenyl)pentoxy]-1-methoxybenzene is COc1ccc(Br)cc1OCCCCCc1ccc(F)cc1.
What is the InChIKey of 4-bromo-2-[5-(4-fluorophenyl)pentoxy]-1-methoxybenzene?
The InChIKey is FDECLVLZEQUZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFO2/c1-21-17-11-8-15(19)13-18(17)22-12-4-2-3-5-14-6-9-16(20)10-7-14/h6-11,13H,2-5,12H2,1H3.
What are the key properties of 4-bromo-2-[5-(4-fluorophenyl)pentoxy]-1-methoxybenzene?
4-bromo-2-[5-(4-fluorophenyl)pentoxy]-1-methoxybenzene has a molecular weight of 367.26 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[5-(4-fluorophenyl)pentoxy]-1-methoxybenzene is sourced from PubChem (CID 18971756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).