1-(4-bromobutoxymethyl)pyrene

C21H19BrO — CID 71360410

IUPAC1-(4-bromobutoxymethyl)pyrene
SMILESBrCCCCOCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H19BrO/c22-12-1-2-13-23-14-18-9-8-17-7-6-15-4-3-5-16-10-11-19(18)21(17)20(15)16/h3-11H,1-2,12-14H2
InChIKeyZFEXRVFZGLLAHH-UHFFFAOYSA-N
MW367.29 g/mol
LogP6.28
Rot. Bonds6

About 1-(4-bromobutoxymethyl)pyrene

1-(4-bromobutoxymethyl)pyrene (PubChem CID 71360410) has the molecular formula C21H19BrO and a molecular weight of 367.29 g/mol. Its IUPAC name is 1-(4-bromobutoxymethyl)pyrene.

Molecular Properties

Compound Name1-(4-bromobutoxymethyl)pyrene
PubChem CID71360410
Molecular FormulaC21H19BrO
Molecular Weight367.29 g/mol
Exact Mass366.06
IUPAC Name1-(4-bromobutoxymethyl)pyrene
SMILESBrCCCCOCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H19BrO/c22-12-1-2-13-23-14-18-9-8-17-7-6-15-4-3-5-16-10-11-19(18)21(17)20(15)16/h3-11H,1-2,12-14H2
InChIKeyZFEXRVFZGLLAHH-UHFFFAOYSA-N
XLogP6.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.29
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutoxymethyl)pyrene?
The IUPAC name of 1-(4-bromobutoxymethyl)pyrene (CID 71360410) is 1-(4-bromobutoxymethyl)pyrene.
What is the SMILES notation for 1-(4-bromobutoxymethyl)pyrene?
The canonical SMILES for 1-(4-bromobutoxymethyl)pyrene is BrCCCCOCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-(4-bromobutoxymethyl)pyrene?
The InChIKey is ZFEXRVFZGLLAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO/c22-12-1-2-13-23-14-18-9-8-17-7-6-15-4-3-5-16-10-11-19(18)21(17)20(15)16/h3-11H,1-2,12-14H2.
What are the key properties of 1-(4-bromobutoxymethyl)pyrene?
1-(4-bromobutoxymethyl)pyrene has a molecular weight of 367.29 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxymethyl)pyrene is sourced from PubChem (CID 71360410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).