4-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene

C29H24BrFO2 — CID 177249806

IUPAC4-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene
SMILESCc1cc(C2OCc3cc(OCc4ccccc4)ccc3C2c2ccc(Br)cc2)ccc1F
InChIInChI=1S/C29H24BrFO2/c1-19-15-22(9-14-27(19)31)29-28(21-7-10-24(30)11-8-21)26-13-12-25(16-23(26)18-33-29)32-17-20-5-3-2-4-6-20/h2-16,28-29H,17-18H2,1H3
InChIKeyWMRJWGYGJNKMOE-UHFFFAOYSA-N
MW503.41 g/mol
LogP7.88
Rot. Bonds5

About 4-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene

4-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene (PubChem CID 177249806) has the molecular formula C29H24BrFO2 and a molecular weight of 503.41 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene
PubChem CID177249806
Molecular FormulaC29H24BrFO2
Molecular Weight503.41 g/mol
Exact Mass502.09
IUPAC Name4-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene
SMILESCc1cc(C2OCc3cc(OCc4ccccc4)ccc3C2c2ccc(Br)cc2)ccc1F
InChIInChI=1S/C29H24BrFO2/c1-19-15-22(9-14-27(19)31)29-28(21-7-10-24(30)11-8-21)26-13-12-25(16-23(26)18-33-29)32-17-20-5-3-2-4-6-20/h2-16,28-29H,17-18H2,1H3
InChIKeyWMRJWGYGJNKMOE-UHFFFAOYSA-N
XLogP7.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.41
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene
CID 170706342
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
2-bromo-4-[(4-bromophenyl)methoxy]-1-fluorobenzene
CID 83231614
1-(4-bromophenyl)-2-fluoro-4-phenylmethoxybenzene
CID 54462897
4-[(3-bromophenyl)methoxy]-2-fluoro-1-methylbenzene
CID 107170182
[4-[(1R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] acetate
CID 146587686
1-(4-methoxy-3,5-dimethylphenyl)-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3931164
2-bromo-6-phenylmethoxynaphthalene
CID 640595
3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
CID 59448572
4-(4-bromophenyl)-7-phenylmethoxy-2H-chromene
CID 170728384
1-bromo-4-phenylmethoxybenzene;oxolane
CID 175495084

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene?
The IUPAC name of 4-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene (CID 177249806) is 4-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 4-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene?
The canonical SMILES for 4-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene is Cc1cc(C2OCc3cc(OCc4ccccc4)ccc3C2c2ccc(Br)cc2)ccc1F.
What is the InChIKey of 4-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene?
The InChIKey is WMRJWGYGJNKMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrFO2/c1-19-15-22(9-14-27(19)31)29-28(21-7-10-24(30)11-8-21)26-13-12-25(16-23(26)18-33-29)32-17-20-5-3-2-4-6-20/h2-16,28-29H,17-18H2,1H3.
What are the key properties of 4-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene?
4-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene has a molecular weight of 503.41 g/mol, XLogP of 7.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 177249806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).