1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane

C27H35BrO — CID 22000295

IUPAC1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane
SMILESCCCCCCCOc1cc2ccc(Br)cc2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H35BrO/c1-2-3-4-5-6-9-29-26-15-22-7-8-24(28)13-23(22)14-25(26)27-16-19-10-20(17-27)12-21(11-19)18-27/h7-8,13-15,19-21H,2-6,9-12,16-18H2,1H3
InChIKeyYJMFEDCSVDXGIR-UHFFFAOYSA-N
MW455.48 g/mol
LogP8.42
Rot. Bonds8

About 1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane

1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane (PubChem CID 22000295) has the molecular formula C27H35BrO and a molecular weight of 455.48 g/mol. Its IUPAC name is 1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane.

Molecular Properties

Compound Name1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane
PubChem CID22000295
Molecular FormulaC27H35BrO
Molecular Weight455.48 g/mol
Exact Mass454.19
IUPAC Name1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane
SMILESCCCCCCCOc1cc2ccc(Br)cc2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H35BrO/c1-2-3-4-5-6-9-29-26-15-22-7-8-24(28)13-23(22)14-25(26)27-16-19-10-20(17-27)12-21(11-19)18-27/h7-8,13-15,19-21H,2-6,9-12,16-18H2,1H3
InChIKeyYJMFEDCSVDXGIR-UHFFFAOYSA-N
XLogP8.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane?
The IUPAC name of 1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane (CID 22000295) is 1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane.
What is the SMILES notation for 1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane?
The canonical SMILES for 1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane is CCCCCCCOc1cc2ccc(Br)cc2cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane?
The InChIKey is YJMFEDCSVDXGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrO/c1-2-3-4-5-6-9-29-26-15-22-7-8-24(28)13-23(22)14-25(26)27-16-19-10-20(17-27)12-21(11-19)18-27/h7-8,13-15,19-21H,2-6,9-12,16-18H2,1H3.
What are the key properties of 1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane?
1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane has a molecular weight of 455.48 g/mol, XLogP of 8.42, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane is sourced from PubChem (CID 22000295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).