(3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene

C28H22BrFO2 — CID 170706342

IUPAC(3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene
SMILESFc1ccc([C@H]2OCc3cc(OCc4ccccc4)ccc3[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H22BrFO2/c29-23-10-6-20(7-11-23)27-26-15-14-25(31-17-19-4-2-1-3-5-19)16-22(26)18-32-28(27)21-8-12-24(30)13-9-21/h1-16,27-28H,17-18H2/t27-,28-/m1/s1
InChIKeyIIJMZXZJIPMYNK-VSGBNLITSA-N
MW489.38 g/mol
LogP7.57
Rot. Bonds5

About (3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene

(3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene (PubChem CID 170706342) has the molecular formula C28H22BrFO2 and a molecular weight of 489.38 g/mol. Its IUPAC name is (3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene
PubChem CID170706342
Molecular FormulaC28H22BrFO2
Molecular Weight489.38 g/mol
Exact Mass488.08
IUPAC Name(3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene
SMILESFc1ccc([C@H]2OCc3cc(OCc4ccccc4)ccc3[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H22BrFO2/c29-23-10-6-20(7-11-23)27-26-15-14-25(31-17-19-4-2-1-3-5-19)16-22(26)18-32-28(27)21-8-12-24(30)13-9-21/h1-16,27-28H,17-18H2/t27-,28-/m1/s1
InChIKeyIIJMZXZJIPMYNK-VSGBNLITSA-N
XLogP7.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.38
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene
CID 177249806
4-(dimethoxymethyl)-1-[4-[3-(3-fluoro-5-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine
CID 170706662
(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 101036078
1-fluoro-4-[(3-phenylmethoxyphenoxy)methyl]benzene
CID 57107453
5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 134580043
2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethanol
CID 134580068
fluoromethane;1-[4-[(2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-methylidenepiperidine;methane
CID 142368158
1-bromo-3-[(4-fluorophenoxy)methyl]benzene
CID 60643983
1-(4-bromophenyl)-2-fluoro-4-phenylmethoxybenzene
CID 54462897
1-(2-bromophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3596969
2-bromo-6-phenylmethoxynaphthalene
CID 640595
3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
CID 59448572

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene?
The IUPAC name of (3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene (CID 170706342) is (3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene?
The canonical SMILES for (3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene is Fc1ccc([C@H]2OCc3cc(OCc4ccccc4)ccc3[C@H]2c2ccc(Br)cc2)cc1.
What is the InChIKey of (3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene?
The InChIKey is IIJMZXZJIPMYNK-VSGBNLITSA-N. The full InChI is InChI=1S/C28H22BrFO2/c29-23-10-6-20(7-11-23)27-26-15-14-25(31-17-19-4-2-1-3-5-19)16-22(26)18-32-28(27)21-8-12-24(30)13-9-21/h1-16,27-28H,17-18H2/t27-,28-/m1/s1.
What are the key properties of (3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene?
(3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene has a molecular weight of 489.38 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 170706342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).