6-bromo-1-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isochromene

C18H19BrO — CID 57029125

IUPAC6-bromo-1-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isochromene
SMILESCc1ccc(CCC2OCCc3cc(Br)ccc32)cc1
InChIInChI=1S/C18H19BrO/c1-13-2-4-14(5-3-13)6-9-18-17-8-7-16(19)12-15(17)10-11-20-18/h2-5,7-8,12,18H,6,9-11H2,1H3
InChIKeyTULTYPSZMRZSCU-UHFFFAOYSA-N
MW331.25 g/mol
LogP5.00
Rot. Bonds3

About 6-bromo-1-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isochromene

6-bromo-1-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isochromene (PubChem CID 57029125) has the molecular formula C18H19BrO and a molecular weight of 331.25 g/mol. Its IUPAC name is 6-bromo-1-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name6-bromo-1-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isochromene
PubChem CID57029125
Molecular FormulaC18H19BrO
Molecular Weight331.25 g/mol
Exact Mass330.06
IUPAC Name6-bromo-1-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isochromene
SMILESCc1ccc(CCC2OCCc3cc(Br)ccc32)cc1
InChIInChI=1S/C18H19BrO/c1-13-2-4-14(5-3-13)6-9-18-17-8-7-16(19)12-15(17)10-11-20-18/h2-5,7-8,12,18H,6,9-11H2,1H3
InChIKeyTULTYPSZMRZSCU-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.25
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,1'-Biphenyl, 3-bromo-4'-(ethoxymethyl)-
CID 3066125
7-bromo-3,4-dihydro-1H-2-benzopyran
CID 10560525
8-bromo-3,4-dihydro-1H-2-benzopyran
CID 10608622
5-bromo-3,4-dihydro-1H-2-benzopyran
CID 10798626
5-bromo-3-methyl-3,4-dihydro-1H-2-benzopyran
CID 89852966
2-(4-Bromo-2-methylphenyl)oxirane
CID 130949620
6-bromo-1,1-dimethyl-3,4-dihydro-1H-2-benzopyran
CID 139328426
(2R,4aR,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
CID 162656856
(2R,4aR,7R,8aR)-2-(4-bromophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene
CID 162662994
trans-2-(4-Bromophenyl)-5-propyltetrahydro-2H-pyran
CID 16080144
(4R)-7-bromo-4-methoxy-3,4-dihydro-1H-2-benzopyran
CID 122233581
7-bromo-3-methyl-3,4-dihydro-1H-2-benzopyran
CID 177799177

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isochromene?
The IUPAC name of 6-bromo-1-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isochromene (CID 57029125) is 6-bromo-1-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 6-bromo-1-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isochromene?
The canonical SMILES for 6-bromo-1-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isochromene is Cc1ccc(CCC2OCCc3cc(Br)ccc32)cc1.
What is the InChIKey of 6-bromo-1-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isochromene?
The InChIKey is TULTYPSZMRZSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO/c1-13-2-4-14(5-3-13)6-9-18-17-8-7-16(19)12-15(17)10-11-20-18/h2-5,7-8,12,18H,6,9-11H2,1H3.
What are the key properties of 6-bromo-1-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isochromene?
6-bromo-1-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isochromene has a molecular weight of 331.25 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 57029125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).