5-(2-bromoethyl)-4,5-dimethoxy-1-phenylcyclohexa-1,3-diene

C16H19BrO2 — CID 174529615

IUPAC5-(2-bromoethyl)-4,5-dimethoxy-1-phenylcyclohexa-1,3-diene
SMILESCOC1=CC=C(c2ccccc2)CC1(CCBr)OC
InChIInChI=1S/C16H19BrO2/c1-18-15-9-8-14(13-6-4-3-5-7-13)12-16(15,19-2)10-11-17/h3-9H,10-12H2,1-2H3
InChIKeyGGFMANLEFJBCNQ-UHFFFAOYSA-N
MW323.23 g/mol
LogP4.17
Rot. Bonds5

About 5-(2-bromoethyl)-4,5-dimethoxy-1-phenylcyclohexa-1,3-diene

5-(2-bromoethyl)-4,5-dimethoxy-1-phenylcyclohexa-1,3-diene (PubChem CID 174529615) has the molecular formula C16H19BrO2 and a molecular weight of 323.23 g/mol. Its IUPAC name is 5-(2-bromoethyl)-4,5-dimethoxy-1-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(2-bromoethyl)-4,5-dimethoxy-1-phenylcyclohexa-1,3-diene
PubChem CID174529615
Molecular FormulaC16H19BrO2
Molecular Weight323.23 g/mol
Exact Mass322.06
IUPAC Name5-(2-bromoethyl)-4,5-dimethoxy-1-phenylcyclohexa-1,3-diene
SMILESCOC1=CC=C(c2ccccc2)CC1(CCBr)OC
InChIInChI=1S/C16H19BrO2/c1-18-15-9-8-14(13-6-4-3-5-7-13)12-16(15,19-2)10-11-17/h3-9H,10-12H2,1-2H3
InChIKeyGGFMANLEFJBCNQ-UHFFFAOYSA-N
XLogP4.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethyl)-4,5-dimethoxy-1-phenylcyclohexa-1,3-diene?
The IUPAC name of 5-(2-bromoethyl)-4,5-dimethoxy-1-phenylcyclohexa-1,3-diene (CID 174529615) is 5-(2-bromoethyl)-4,5-dimethoxy-1-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(2-bromoethyl)-4,5-dimethoxy-1-phenylcyclohexa-1,3-diene?
The canonical SMILES for 5-(2-bromoethyl)-4,5-dimethoxy-1-phenylcyclohexa-1,3-diene is COC1=CC=C(c2ccccc2)CC1(CCBr)OC.
What is the InChIKey of 5-(2-bromoethyl)-4,5-dimethoxy-1-phenylcyclohexa-1,3-diene?
The InChIKey is GGFMANLEFJBCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO2/c1-18-15-9-8-14(13-6-4-3-5-7-13)12-16(15,19-2)10-11-17/h3-9H,10-12H2,1-2H3.
What are the key properties of 5-(2-bromoethyl)-4,5-dimethoxy-1-phenylcyclohexa-1,3-diene?
5-(2-bromoethyl)-4,5-dimethoxy-1-phenylcyclohexa-1,3-diene has a molecular weight of 323.23 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)-4,5-dimethoxy-1-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 174529615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).