1-[7-bromo-3-[(4-fluorophenyl)methoxy]naphthalen-2-yl]adamantane

C27H26BrFO — CID 22000379

IUPAC1-[7-bromo-3-[(4-fluorophenyl)methoxy]naphthalen-2-yl]adamantane
SMILESFc1ccc(COc2cc3ccc(Br)cc3cc2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H26BrFO/c28-23-4-3-21-12-26(30-16-17-1-5-24(29)6-2-17)25(11-22(21)10-23)27-13-18-7-19(14-27)9-20(8-18)15-27/h1-6,10-12,18-20H,7-9,13-16H2
InChIKeyDEESZWQFAUCESG-UHFFFAOYSA-N
MW465.41 g/mol
LogP7.79
Rot. Bonds4

About 1-[7-bromo-3-[(4-fluorophenyl)methoxy]naphthalen-2-yl]adamantane

1-[7-bromo-3-[(4-fluorophenyl)methoxy]naphthalen-2-yl]adamantane (PubChem CID 22000379) has the molecular formula C27H26BrFO and a molecular weight of 465.41 g/mol. Its IUPAC name is 1-[7-bromo-3-[(4-fluorophenyl)methoxy]naphthalen-2-yl]adamantane.

Molecular Properties

Compound Name1-[7-bromo-3-[(4-fluorophenyl)methoxy]naphthalen-2-yl]adamantane
PubChem CID22000379
Molecular FormulaC27H26BrFO
Molecular Weight465.41 g/mol
Exact Mass464.12
IUPAC Name1-[7-bromo-3-[(4-fluorophenyl)methoxy]naphthalen-2-yl]adamantane
SMILESFc1ccc(COc2cc3ccc(Br)cc3cc2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H26BrFO/c28-23-4-3-21-12-26(30-16-17-1-5-24(29)6-2-17)25(11-22(21)10-23)27-13-18-7-19(14-27)9-20(8-18)15-27/h1-6,10-12,18-20H,7-9,13-16H2
InChIKeyDEESZWQFAUCESG-UHFFFAOYSA-N
XLogP7.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.41
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-3-[(4-fluorophenyl)methoxy]naphthalen-2-yl]adamantane?
The IUPAC name of 1-[7-bromo-3-[(4-fluorophenyl)methoxy]naphthalen-2-yl]adamantane (CID 22000379) is 1-[7-bromo-3-[(4-fluorophenyl)methoxy]naphthalen-2-yl]adamantane.
What is the SMILES notation for 1-[7-bromo-3-[(4-fluorophenyl)methoxy]naphthalen-2-yl]adamantane?
The canonical SMILES for 1-[7-bromo-3-[(4-fluorophenyl)methoxy]naphthalen-2-yl]adamantane is Fc1ccc(COc2cc3ccc(Br)cc3cc2C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[7-bromo-3-[(4-fluorophenyl)methoxy]naphthalen-2-yl]adamantane?
The InChIKey is DEESZWQFAUCESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrFO/c28-23-4-3-21-12-26(30-16-17-1-5-24(29)6-2-17)25(11-22(21)10-23)27-13-18-7-19(14-27)9-20(8-18)15-27/h1-6,10-12,18-20H,7-9,13-16H2.
What are the key properties of 1-[7-bromo-3-[(4-fluorophenyl)methoxy]naphthalen-2-yl]adamantane?
1-[7-bromo-3-[(4-fluorophenyl)methoxy]naphthalen-2-yl]adamantane has a molecular weight of 465.41 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-3-[(4-fluorophenyl)methoxy]naphthalen-2-yl]adamantane is sourced from PubChem (CID 22000379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).