(4S)-4-(4-bromophenyl)-2,2,7,10-tetramethyl-1,4-dihydrobenzo[f]isochromene

C23H23BrO — CID 139193185

IUPAC(4S)-4-(4-bromophenyl)-2,2,7,10-tetramethyl-1,4-dihydrobenzo[f]isochromene
SMILESCc1ccc(C)c2c3c(ccc12)[C@H](c1ccc(Br)cc1)OC(C)(C)C3
InChIInChI=1S/C23H23BrO/c1-14-5-6-15(2)21-18(14)11-12-19-20(21)13-23(3,4)25-22(19)16-7-9-17(24)10-8-16/h5-12,22H,13H2,1-4H3/t22-/m0/s1
InChIKeyFNNWNNCEABRBPI-QFIPXVFZSA-N
MW395.34 g/mol
LogP6.66
Rot. Bonds1

About (4S)-4-(4-bromophenyl)-2,2,7,10-tetramethyl-1,4-dihydrobenzo[f]isochromene

(4S)-4-(4-bromophenyl)-2,2,7,10-tetramethyl-1,4-dihydrobenzo[f]isochromene (PubChem CID 139193185) has the molecular formula C23H23BrO and a molecular weight of 395.34 g/mol. Its IUPAC name is (4S)-4-(4-bromophenyl)-2,2,7,10-tetramethyl-1,4-dihydrobenzo[f]isochromene.

Molecular Properties

Compound Name(4S)-4-(4-bromophenyl)-2,2,7,10-tetramethyl-1,4-dihydrobenzo[f]isochromene
PubChem CID139193185
Molecular FormulaC23H23BrO
Molecular Weight395.34 g/mol
Exact Mass394.09
IUPAC Name(4S)-4-(4-bromophenyl)-2,2,7,10-tetramethyl-1,4-dihydrobenzo[f]isochromene
SMILESCc1ccc(C)c2c3c(ccc12)[C@H](c1ccc(Br)cc1)OC(C)(C)C3
InChIInChI=1S/C23H23BrO/c1-14-5-6-15(2)21-18(14)11-12-19-20(21)13-23(3,4)25-22(19)16-7-9-17(24)10-8-16/h5-12,22H,13H2,1-4H3/t22-/m0/s1
InChIKeyFNNWNNCEABRBPI-QFIPXVFZSA-N
XLogP6.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.34
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-[(4-Bromobutoxy)methyl]pyrene
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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-bromophenyl)-2,2,7,10-tetramethyl-1,4-dihydrobenzo[f]isochromene?
The IUPAC name of (4S)-4-(4-bromophenyl)-2,2,7,10-tetramethyl-1,4-dihydrobenzo[f]isochromene (CID 139193185) is (4S)-4-(4-bromophenyl)-2,2,7,10-tetramethyl-1,4-dihydrobenzo[f]isochromene.
What is the SMILES notation for (4S)-4-(4-bromophenyl)-2,2,7,10-tetramethyl-1,4-dihydrobenzo[f]isochromene?
The canonical SMILES for (4S)-4-(4-bromophenyl)-2,2,7,10-tetramethyl-1,4-dihydrobenzo[f]isochromene is Cc1ccc(C)c2c3c(ccc12)[C@H](c1ccc(Br)cc1)OC(C)(C)C3.
What is the InChIKey of (4S)-4-(4-bromophenyl)-2,2,7,10-tetramethyl-1,4-dihydrobenzo[f]isochromene?
The InChIKey is FNNWNNCEABRBPI-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23BrO/c1-14-5-6-15(2)21-18(14)11-12-19-20(21)13-23(3,4)25-22(19)16-7-9-17(24)10-8-16/h5-12,22H,13H2,1-4H3/t22-/m0/s1.
What are the key properties of (4S)-4-(4-bromophenyl)-2,2,7,10-tetramethyl-1,4-dihydrobenzo[f]isochromene?
(4S)-4-(4-bromophenyl)-2,2,7,10-tetramethyl-1,4-dihydrobenzo[f]isochromene has a molecular weight of 395.34 g/mol, XLogP of 6.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-bromophenyl)-2,2,7,10-tetramethyl-1,4-dihydrobenzo[f]isochromene is sourced from PubChem (CID 139193185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).