1-bromo-2-methyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)benzene

C19H17BrO — CID 173119334

IUPAC1-bromo-2-methyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)benzene
SMILESCc1cc(C2=CC(Oc3ccccc3)=CCC2)ccc1Br
InChIInChI=1S/C19H17BrO/c1-14-12-16(10-11-19(14)20)15-6-5-9-18(13-15)21-17-7-3-2-4-8-17/h2-4,7-13H,5-6H2,1H3
InChIKeyACNSWKCJXRMFHB-UHFFFAOYSA-N
MW341.25 g/mol
LogP5.90
Rot. Bonds3

About 1-bromo-2-methyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)benzene

1-bromo-2-methyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)benzene (PubChem CID 173119334) has the molecular formula C19H17BrO and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-bromo-2-methyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)benzene.

Molecular Properties

Compound Name1-bromo-2-methyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)benzene
PubChem CID173119334
Molecular FormulaC19H17BrO
Molecular Weight341.25 g/mol
Exact Mass340.05
IUPAC Name1-bromo-2-methyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)benzene
SMILESCc1cc(C2=CC(Oc3ccccc3)=CCC2)ccc1Br
InChIInChI=1S/C19H17BrO/c1-14-12-16(10-11-19(14)20)15-6-5-9-18(13-15)21-17-7-3-2-4-8-17/h2-4,7-13H,5-6H2,1H3
InChIKeyACNSWKCJXRMFHB-UHFFFAOYSA-N
XLogP5.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.25
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)benzene?
The IUPAC name of 1-bromo-2-methyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)benzene (CID 173119334) is 1-bromo-2-methyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)benzene.
What is the SMILES notation for 1-bromo-2-methyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)benzene?
The canonical SMILES for 1-bromo-2-methyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)benzene is Cc1cc(C2=CC(Oc3ccccc3)=CCC2)ccc1Br.
What is the InChIKey of 1-bromo-2-methyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)benzene?
The InChIKey is ACNSWKCJXRMFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO/c1-14-12-16(10-11-19(14)20)15-6-5-9-18(13-15)21-17-7-3-2-4-8-17/h2-4,7-13H,5-6H2,1H3.
What are the key properties of 1-bromo-2-methyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)benzene?
1-bromo-2-methyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)benzene has a molecular weight of 341.25 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)benzene is sourced from PubChem (CID 173119334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).