1-(bromomethyl)-4-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethoxy]benzene

C16H19BrO2 — CID 177328448

IUPAC1-(bromomethyl)-4-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethoxy]benzene
SMILESBrCc1ccc(OCCOCC2=CCCC=C2)cc1
InChIInChI=1S/C16H19BrO2/c17-12-14-6-8-16(9-7-14)19-11-10-18-13-15-4-2-1-3-5-15/h2,4-9H,1,3,10-13H2
InChIKeyCQWZQCBJAFCPCE-UHFFFAOYSA-N
MW323.23 g/mol
LogP4.25
Rot. Bonds7

About 1-(bromomethyl)-4-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethoxy]benzene

1-(bromomethyl)-4-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethoxy]benzene (PubChem CID 177328448) has the molecular formula C16H19BrO2 and a molecular weight of 323.23 g/mol. Its IUPAC name is 1-(bromomethyl)-4-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethoxy]benzene
PubChem CID177328448
Molecular FormulaC16H19BrO2
Molecular Weight323.23 g/mol
Exact Mass322.06
IUPAC Name1-(bromomethyl)-4-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethoxy]benzene
SMILESBrCc1ccc(OCCOCC2=CCCC=C2)cc1
InChIInChI=1S/C16H19BrO2/c17-12-14-6-8-16(9-7-14)19-11-10-18-13-15-4-2-1-3-5-15/h2,4-9H,1,3,10-13H2
InChIKeyCQWZQCBJAFCPCE-UHFFFAOYSA-N
XLogP4.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethoxy]benzene?
The IUPAC name of 1-(bromomethyl)-4-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethoxy]benzene (CID 177328448) is 1-(bromomethyl)-4-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethoxy]benzene.
What is the SMILES notation for 1-(bromomethyl)-4-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethoxy]benzene?
The canonical SMILES for 1-(bromomethyl)-4-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethoxy]benzene is BrCc1ccc(OCCOCC2=CCCC=C2)cc1.
What is the InChIKey of 1-(bromomethyl)-4-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethoxy]benzene?
The InChIKey is CQWZQCBJAFCPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO2/c17-12-14-6-8-16(9-7-14)19-11-10-18-13-15-4-2-1-3-5-15/h2,4-9H,1,3,10-13H2.
What are the key properties of 1-(bromomethyl)-4-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethoxy]benzene?
1-(bromomethyl)-4-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethoxy]benzene has a molecular weight of 323.23 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethoxy]benzene is sourced from PubChem (CID 177328448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).