12-(2-fluorophenyl)-9,9-dimethyl-8,10,11a,12-tetrahydro-7aH-benzo[a]xanthen-11-one

C25H23FO2 — CID 139234372

IUPAC12-(2-fluorophenyl)-9,9-dimethyl-8,10,11a,12-tetrahydro-7aH-benzo[a]xanthen-11-one
SMILESCC1(C)CC(=O)C2C(C1)Oc1ccc3ccccc3c1C2c1ccccc1F
InChIInChI=1S/C25H23FO2/c1-25(2)13-19(27)24-21(14-25)28-20-12-11-15-7-3-4-8-16(15)22(20)23(24)17-9-5-6-10-18(17)26/h3-12,21,23-24H,13-14H2,1-2H3
InChIKeyMYYNWGLPZAWODV-UHFFFAOYSA-N
MW374.45 g/mol
LogP5.88
Rot. Bonds1

About 12-(2-fluorophenyl)-9,9-dimethyl-8,10,11a,12-tetrahydro-7aH-benzo[a]xanthen-11-one

12-(2-fluorophenyl)-9,9-dimethyl-8,10,11a,12-tetrahydro-7aH-benzo[a]xanthen-11-one (PubChem CID 139234372) has the molecular formula C25H23FO2 and a molecular weight of 374.45 g/mol. Its IUPAC name is 12-(2-fluorophenyl)-9,9-dimethyl-8,10,11a,12-tetrahydro-7aH-benzo[a]xanthen-11-one.

Molecular Properties

Compound Name12-(2-fluorophenyl)-9,9-dimethyl-8,10,11a,12-tetrahydro-7aH-benzo[a]xanthen-11-one
PubChem CID139234372
Molecular FormulaC25H23FO2
Molecular Weight374.45 g/mol
Exact Mass374.17
IUPAC Name12-(2-fluorophenyl)-9,9-dimethyl-8,10,11a,12-tetrahydro-7aH-benzo[a]xanthen-11-one
SMILESCC1(C)CC(=O)C2C(C1)Oc1ccc3ccccc3c1C2c1ccccc1F
InChIInChI=1S/C25H23FO2/c1-25(2)13-19(27)24-21(14-25)28-20-12-11-15-7-3-4-8-16(15)22(20)23(24)17-9-5-6-10-18(17)26/h3-12,21,23-24H,13-14H2,1-2H3
InChIKeyMYYNWGLPZAWODV-UHFFFAOYSA-N
XLogP5.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.45
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12-(2-fluorophenyl)-9,9-dimethyl-8,10,11a,12-tetrahydro-7aH-benzo[a]xanthen-11-one?
The IUPAC name of 12-(2-fluorophenyl)-9,9-dimethyl-8,10,11a,12-tetrahydro-7aH-benzo[a]xanthen-11-one (CID 139234372) is 12-(2-fluorophenyl)-9,9-dimethyl-8,10,11a,12-tetrahydro-7aH-benzo[a]xanthen-11-one.
What is the SMILES notation for 12-(2-fluorophenyl)-9,9-dimethyl-8,10,11a,12-tetrahydro-7aH-benzo[a]xanthen-11-one?
The canonical SMILES for 12-(2-fluorophenyl)-9,9-dimethyl-8,10,11a,12-tetrahydro-7aH-benzo[a]xanthen-11-one is CC1(C)CC(=O)C2C(C1)Oc1ccc3ccccc3c1C2c1ccccc1F.
What is the InChIKey of 12-(2-fluorophenyl)-9,9-dimethyl-8,10,11a,12-tetrahydro-7aH-benzo[a]xanthen-11-one?
The InChIKey is MYYNWGLPZAWODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FO2/c1-25(2)13-19(27)24-21(14-25)28-20-12-11-15-7-3-4-8-16(15)22(20)23(24)17-9-5-6-10-18(17)26/h3-12,21,23-24H,13-14H2,1-2H3.
What are the key properties of 12-(2-fluorophenyl)-9,9-dimethyl-8,10,11a,12-tetrahydro-7aH-benzo[a]xanthen-11-one?
12-(2-fluorophenyl)-9,9-dimethyl-8,10,11a,12-tetrahydro-7aH-benzo[a]xanthen-11-one has a molecular weight of 374.45 g/mol, XLogP of 5.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-fluorophenyl)-9,9-dimethyl-8,10,11a,12-tetrahydro-7aH-benzo[a]xanthen-11-one is sourced from PubChem (CID 139234372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).