(4S,4aR,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene

C19H19BrO — CID 54753883

IUPAC(4S,4aR,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
SMILESBrc1ccc([C@H]2OCC[C@H]3c4ccccc4CC[C@@H]23)cc1
InChIInChI=1S/C19H19BrO/c20-15-8-5-14(6-9-15)19-18-10-7-13-3-1-2-4-16(13)17(18)11-12-21-19/h1-6,8-9,17-19H,7,10-12H2/t17-,18+,19+/m0/s1
InChIKeyZZGYJEQEMOKMID-IPMKNSEASA-N
MW343.26 g/mol
LogP5.26
Rot. Bonds1

About (4S,4aR,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene

(4S,4aR,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene (PubChem CID 54753883) has the molecular formula C19H19BrO and a molecular weight of 343.26 g/mol. Its IUPAC name is (4S,4aR,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene.

Molecular Properties

Compound Name(4S,4aR,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
PubChem CID54753883
Molecular FormulaC19H19BrO
Molecular Weight343.26 g/mol
Exact Mass342.06
IUPAC Name(4S,4aR,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
SMILESBrc1ccc([C@H]2OCC[C@H]3c4ccccc4CC[C@@H]23)cc1
InChIInChI=1S/C19H19BrO/c20-15-8-5-14(6-9-15)19-18-10-7-13-3-1-2-4-16(13)17(18)11-12-21-19/h1-6,8-9,17-19H,7,10-12H2/t17-,18+,19+/m0/s1
InChIKeyZZGYJEQEMOKMID-IPMKNSEASA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.26
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
The IUPAC name of (4S,4aR,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene (CID 54753883) is (4S,4aR,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene.
What is the SMILES notation for (4S,4aR,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
The canonical SMILES for (4S,4aR,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene is Brc1ccc([C@H]2OCC[C@H]3c4ccccc4CC[C@@H]23)cc1.
What is the InChIKey of (4S,4aR,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
The InChIKey is ZZGYJEQEMOKMID-IPMKNSEASA-N. The full InChI is InChI=1S/C19H19BrO/c20-15-8-5-14(6-9-15)19-18-10-7-13-3-1-2-4-16(13)17(18)11-12-21-19/h1-6,8-9,17-19H,7,10-12H2/t17-,18+,19+/m0/s1.
What are the key properties of (4S,4aR,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
(4S,4aR,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene has a molecular weight of 343.26 g/mol, XLogP of 5.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene is sourced from PubChem (CID 54753883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).