2-(4-bromocyclohexa-1,3-dien-1-yl)-1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone

C15H17BrO2 — CID 91224297

IUPAC2-(4-bromocyclohexa-1,3-dien-1-yl)-1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCOC1=CC=C(C(=O)CC2=CC=C(Br)CC2)CC1
InChIInChI=1S/C15H17BrO2/c1-18-14-8-4-12(5-9-14)15(17)10-11-2-6-13(16)7-3-11/h2,4,6,8H,3,5,7,9-10H2,1H3
InChIKeyUBTLGUSBOQBRLO-UHFFFAOYSA-N
MW309.20 g/mol
LogP4.20
Rot. Bonds4

About 2-(4-bromocyclohexa-1,3-dien-1-yl)-1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone

2-(4-bromocyclohexa-1,3-dien-1-yl)-1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 91224297) has the molecular formula C15H17BrO2 and a molecular weight of 309.20 g/mol. Its IUPAC name is 2-(4-bromocyclohexa-1,3-dien-1-yl)-1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromocyclohexa-1,3-dien-1-yl)-1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone
PubChem CID91224297
Molecular FormulaC15H17BrO2
Molecular Weight309.20 g/mol
Exact Mass308.04
IUPAC Name2-(4-bromocyclohexa-1,3-dien-1-yl)-1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCOC1=CC=C(C(=O)CC2=CC=C(Br)CC2)CC1
InChIInChI=1S/C15H17BrO2/c1-18-14-8-4-12(5-9-14)15(17)10-11-2-6-13(16)7-3-11/h2,4,6,8H,3,5,7,9-10H2,1H3
InChIKeyUBTLGUSBOQBRLO-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Cyclohexen-1-yl-(4-methoxycyclohexa-1,3-dien-1-yl)methanone
CID 17785148
Cyclohexa-1,3-dien-1-yl-(4-methoxycyclohexa-1,3-dien-1-yl)methanone
CID 54254642
(E)-1-(4-methoxycyclohexa-1,3-dien-1-yl)-2-methylbut-2-en-1-one
CID 126607847
5-Bromo-6-methoxy-2,3,4,5-tetrahydroinden-1-one
CID 140987147
1-(4-Methoxycyclohexa-1,3-dien-1-yl)butan-1-one
CID 148216278
7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 176906372
2-(2-Bromo-2-propen-1-yl)-3-methoxy-2-cyclohexen-1-one
CID 15602453
1-(4-Methoxycyclohexa-1,3-dien-1-yl)heptane-1,6-dione
CID 145526653

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromocyclohexa-1,3-dien-1-yl)-1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 2-(4-bromocyclohexa-1,3-dien-1-yl)-1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone (CID 91224297) is 2-(4-bromocyclohexa-1,3-dien-1-yl)-1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromocyclohexa-1,3-dien-1-yl)-1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 2-(4-bromocyclohexa-1,3-dien-1-yl)-1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone is COC1=CC=C(C(=O)CC2=CC=C(Br)CC2)CC1.
What is the InChIKey of 2-(4-bromocyclohexa-1,3-dien-1-yl)-1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is UBTLGUSBOQBRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO2/c1-18-14-8-4-12(5-9-14)15(17)10-11-2-6-13(16)7-3-11/h2,4,6,8H,3,5,7,9-10H2,1H3.
What are the key properties of 2-(4-bromocyclohexa-1,3-dien-1-yl)-1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone?
2-(4-bromocyclohexa-1,3-dien-1-yl)-1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 309.20 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromocyclohexa-1,3-dien-1-yl)-1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 91224297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).