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

C19H21BrO — CID 57193087

IUPAC6-bromo-1-[2-(4-ethylphenyl)ethyl]-3,4-dihydro-1H-isochromene
SMILESCCc1ccc(CCC2OCCc3cc(Br)ccc32)cc1
InChIInChI=1S/C19H21BrO/c1-2-14-3-5-15(6-4-14)7-10-19-18-9-8-17(20)13-16(18)11-12-21-19/h3-6,8-9,13,19H,2,7,10-12H2,1H3
InChIKeyNYTBBQOOMGEPBU-UHFFFAOYSA-N
MW345.28 g/mol
LogP5.26
Rot. Bonds4

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

6-bromo-1-[2-(4-ethylphenyl)ethyl]-3,4-dihydro-1H-isochromene (PubChem CID 57193087) has the molecular formula C19H21BrO and a molecular weight of 345.28 g/mol. Its IUPAC name is 6-bromo-1-[2-(4-ethylphenyl)ethyl]-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name6-bromo-1-[2-(4-ethylphenyl)ethyl]-3,4-dihydro-1H-isochromene
PubChem CID57193087
Molecular FormulaC19H21BrO
Molecular Weight345.28 g/mol
Exact Mass344.08
IUPAC Name6-bromo-1-[2-(4-ethylphenyl)ethyl]-3,4-dihydro-1H-isochromene
SMILESCCc1ccc(CCC2OCCc3cc(Br)ccc32)cc1
InChIInChI=1S/C19H21BrO/c1-2-14-3-5-15(6-4-14)7-10-19-18-9-8-17(20)13-16(18)11-12-21-19/h3-6,8-9,13,19H,2,7,10-12H2,1H3
InChIKeyNYTBBQOOMGEPBU-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.28
LogP ≤ 55.26
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-ethylphenyl)ethyl]-3,4-dihydro-1H-isochromene?
The IUPAC name of 6-bromo-1-[2-(4-ethylphenyl)ethyl]-3,4-dihydro-1H-isochromene (CID 57193087) is 6-bromo-1-[2-(4-ethylphenyl)ethyl]-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 6-bromo-1-[2-(4-ethylphenyl)ethyl]-3,4-dihydro-1H-isochromene?
The canonical SMILES for 6-bromo-1-[2-(4-ethylphenyl)ethyl]-3,4-dihydro-1H-isochromene is CCc1ccc(CCC2OCCc3cc(Br)ccc32)cc1.
What is the InChIKey of 6-bromo-1-[2-(4-ethylphenyl)ethyl]-3,4-dihydro-1H-isochromene?
The InChIKey is NYTBBQOOMGEPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO/c1-2-14-3-5-15(6-4-14)7-10-19-18-9-8-17(20)13-16(18)11-12-21-19/h3-6,8-9,13,19H,2,7,10-12H2,1H3.
What are the key properties of 6-bromo-1-[2-(4-ethylphenyl)ethyl]-3,4-dihydro-1H-isochromene?
6-bromo-1-[2-(4-ethylphenyl)ethyl]-3,4-dihydro-1H-isochromene has a molecular weight of 345.28 g/mol, XLogP of 5.26, 4 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-ethylphenyl)ethyl]-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 57193087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).