7-(1-adamantyl)-2-bromo-6-[(4-fluorophenyl)methoxy]naphthalene-1-carbaldehyde

C28H26BrFO2 — CID 54190421

IUPAC7-(1-adamantyl)-2-bromo-6-[(4-fluorophenyl)methoxy]naphthalene-1-carbaldehyde
SMILESO=Cc1c(Br)ccc2cc(OCc3ccc(F)cc3)c(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C28H26BrFO2/c29-26-6-3-21-10-27(32-16-17-1-4-22(30)5-2-17)25(11-23(21)24(26)15-31)28-12-18-7-19(13-28)9-20(8-18)14-28/h1-6,10-11,15,18-20H,7-9,12-14,16H2
InChIKeyPICUPHNNLAHRQS-UHFFFAOYSA-N
MW493.42 g/mol
LogP7.60
Rot. Bonds5

About 7-(1-adamantyl)-2-bromo-6-[(4-fluorophenyl)methoxy]naphthalene-1-carbaldehyde

7-(1-adamantyl)-2-bromo-6-[(4-fluorophenyl)methoxy]naphthalene-1-carbaldehyde (PubChem CID 54190421) has the molecular formula C28H26BrFO2 and a molecular weight of 493.42 g/mol. Its IUPAC name is 7-(1-adamantyl)-2-bromo-6-[(4-fluorophenyl)methoxy]naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name7-(1-adamantyl)-2-bromo-6-[(4-fluorophenyl)methoxy]naphthalene-1-carbaldehyde
PubChem CID54190421
Molecular FormulaC28H26BrFO2
Molecular Weight493.42 g/mol
Exact Mass492.11
IUPAC Name7-(1-adamantyl)-2-bromo-6-[(4-fluorophenyl)methoxy]naphthalene-1-carbaldehyde
SMILESO=Cc1c(Br)ccc2cc(OCc3ccc(F)cc3)c(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C28H26BrFO2/c29-26-6-3-21-10-27(32-16-17-1-4-22(30)5-2-17)25(11-23(21)24(26)15-31)28-12-18-7-19(13-28)9-20(8-18)14-28/h1-6,10-11,15,18-20H,7-9,12-14,16H2
InChIKeyPICUPHNNLAHRQS-UHFFFAOYSA-N
XLogP7.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.42
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(1-adamantyl)-2-bromo-6-[(4-fluorophenyl)methoxy]naphthalene-1-carbaldehyde?
The IUPAC name of 7-(1-adamantyl)-2-bromo-6-[(4-fluorophenyl)methoxy]naphthalene-1-carbaldehyde (CID 54190421) is 7-(1-adamantyl)-2-bromo-6-[(4-fluorophenyl)methoxy]naphthalene-1-carbaldehyde.
What is the SMILES notation for 7-(1-adamantyl)-2-bromo-6-[(4-fluorophenyl)methoxy]naphthalene-1-carbaldehyde?
The canonical SMILES for 7-(1-adamantyl)-2-bromo-6-[(4-fluorophenyl)methoxy]naphthalene-1-carbaldehyde is O=Cc1c(Br)ccc2cc(OCc3ccc(F)cc3)c(C34CC5CC(CC(C5)C3)C4)cc12.
What is the InChIKey of 7-(1-adamantyl)-2-bromo-6-[(4-fluorophenyl)methoxy]naphthalene-1-carbaldehyde?
The InChIKey is PICUPHNNLAHRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrFO2/c29-26-6-3-21-10-27(32-16-17-1-4-22(30)5-2-17)25(11-23(21)24(26)15-31)28-12-18-7-19(13-28)9-20(8-18)14-28/h1-6,10-11,15,18-20H,7-9,12-14,16H2.
What are the key properties of 7-(1-adamantyl)-2-bromo-6-[(4-fluorophenyl)methoxy]naphthalene-1-carbaldehyde?
7-(1-adamantyl)-2-bromo-6-[(4-fluorophenyl)methoxy]naphthalene-1-carbaldehyde has a molecular weight of 493.42 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-adamantyl)-2-bromo-6-[(4-fluorophenyl)methoxy]naphthalene-1-carbaldehyde is sourced from PubChem (CID 54190421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).