(3S)-6-bromo-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromene

C22H18BrFO2 — CID 118864035

IUPAC(3S)-6-bromo-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromene
SMILESCOc1ccc(F)c(-c2ccc([C@@H]3Cc4cc(Br)ccc4CO3)cc2)c1
InChIInChI=1S/C22H18BrFO2/c1-25-19-8-9-21(24)20(12-19)14-2-4-15(5-3-14)22-11-17-10-18(23)7-6-16(17)13-26-22/h2-10,12,22H,11,13H2,1H3/t22-/m0/s1
InChIKeyNYLQULRSUMLRCU-QFIPXVFZSA-N
MW413.29 g/mol
LogP6.08
Rot. Bonds3

About (3S)-6-bromo-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromene

(3S)-6-bromo-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromene (PubChem CID 118864035) has the molecular formula C22H18BrFO2 and a molecular weight of 413.29 g/mol. Its IUPAC name is (3S)-6-bromo-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(3S)-6-bromo-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromene
PubChem CID118864035
Molecular FormulaC22H18BrFO2
Molecular Weight413.29 g/mol
Exact Mass412.05
IUPAC Name(3S)-6-bromo-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromene
SMILESCOc1ccc(F)c(-c2ccc([C@@H]3Cc4cc(Br)ccc4CO3)cc2)c1
InChIInChI=1S/C22H18BrFO2/c1-25-19-8-9-21(24)20(12-19)14-2-4-15(5-3-14)22-11-17-10-18(23)7-6-16(17)13-26-22/h2-10,12,22H,11,13H2,1H3/t22-/m0/s1
InChIKeyNYLQULRSUMLRCU-QFIPXVFZSA-N
XLogP6.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.29
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid
CID 118906375
(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one
CID 130295491
7-bromo-2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromene
CID 118637924
3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid
CID 123899402
methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate
CID 141408566
6-(2-fluoro-5-methoxyphenyl)-2,3-dihydroinden-1-one
CID 169409888
2-(4-bromo-2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 114673847
1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene
CID 145014279
1-(4-bromophenyl)-2,4-dimethoxybenzene
CID 83666366
(6R)-6-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-3-one
CID 67352581
4-fluoro-6-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-indene
CID 135189413
6-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 86216518

Frequently Asked Questions

What is the IUPAC name of (3S)-6-bromo-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromene?
The IUPAC name of (3S)-6-bromo-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromene (CID 118864035) is (3S)-6-bromo-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (3S)-6-bromo-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromene?
The canonical SMILES for (3S)-6-bromo-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromene is COc1ccc(F)c(-c2ccc([C@@H]3Cc4cc(Br)ccc4CO3)cc2)c1.
What is the InChIKey of (3S)-6-bromo-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromene?
The InChIKey is NYLQULRSUMLRCU-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18BrFO2/c1-25-19-8-9-21(24)20(12-19)14-2-4-15(5-3-14)22-11-17-10-18(23)7-6-16(17)13-26-22/h2-10,12,22H,11,13H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-6-bromo-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromene?
(3S)-6-bromo-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromene has a molecular weight of 413.29 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-bromo-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 118864035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).