1-(5-bromopentoxymethyl)pyrene

C22H21BrO — CID 59847010

IUPAC1-(5-bromopentoxymethyl)pyrene
SMILESBrCCCCCOCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C22H21BrO/c23-13-2-1-3-14-24-15-19-10-9-18-8-7-16-5-4-6-17-11-12-20(19)22(18)21(16)17/h4-12H,1-3,13-15H2
InChIKeyPPAHTSWRPNYGAT-UHFFFAOYSA-N
MW381.31 g/mol
LogP6.67
Rot. Bonds7

About 1-(5-bromopentoxymethyl)pyrene

1-(5-bromopentoxymethyl)pyrene (PubChem CID 59847010) has the molecular formula C22H21BrO and a molecular weight of 381.31 g/mol. Its IUPAC name is 1-(5-bromopentoxymethyl)pyrene.

Molecular Properties

Compound Name1-(5-bromopentoxymethyl)pyrene
PubChem CID59847010
Molecular FormulaC22H21BrO
Molecular Weight381.31 g/mol
Exact Mass380.08
IUPAC Name1-(5-bromopentoxymethyl)pyrene
SMILESBrCCCCCOCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C22H21BrO/c23-13-2-1-3-14-24-15-19-10-9-18-8-7-16-5-4-6-17-11-12-20(19)22(18)21(16)17/h4-12H,1-3,13-15H2
InChIKeyPPAHTSWRPNYGAT-UHFFFAOYSA-N
XLogP6.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.31
LogP ≤ 56.67
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-(5-bromopentoxymethyl)pyrene?
The IUPAC name of 1-(5-bromopentoxymethyl)pyrene (CID 59847010) is 1-(5-bromopentoxymethyl)pyrene.
What is the SMILES notation for 1-(5-bromopentoxymethyl)pyrene?
The canonical SMILES for 1-(5-bromopentoxymethyl)pyrene is BrCCCCCOCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-(5-bromopentoxymethyl)pyrene?
The InChIKey is PPAHTSWRPNYGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrO/c23-13-2-1-3-14-24-15-19-10-9-18-8-7-16-5-4-6-17-11-12-20(19)22(18)21(16)17/h4-12H,1-3,13-15H2.
What are the key properties of 1-(5-bromopentoxymethyl)pyrene?
1-(5-bromopentoxymethyl)pyrene has a molecular weight of 381.31 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopentoxymethyl)pyrene is sourced from PubChem (CID 59847010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).