2-bromo-10,10-dimethyl-8-[(3R)-oxolan-3-yl]oxy-11H-benzo[b]fluoren-5-one

C23H21BrO3 — CID 157413658

IUPAC2-bromo-10,10-dimethyl-8-[(3R)-oxolan-3-yl]oxy-11H-benzo[b]fluoren-5-one
SMILESCC1(C)C2=C(C(=O)c3ccc(O[C@@H]4CCOC4)cc31)c1ccc(Br)cc1C2
InChIInChI=1S/C23H21BrO3/c1-23(2)19-11-15(27-16-7-8-26-12-16)4-6-18(19)22(25)21-17-5-3-14(24)9-13(17)10-20(21)23/h3-6,9,11,16H,7-8,10,12H2,1-2H3/t16-/m1/s1
InChIKeyBOOWIINFCFJIBI-MRXNPFEDSA-N
MW425.32 g/mol
LogP5.10
Rot. Bonds2

About 2-bromo-10,10-dimethyl-8-[(3R)-oxolan-3-yl]oxy-11H-benzo[b]fluoren-5-one

2-bromo-10,10-dimethyl-8-[(3R)-oxolan-3-yl]oxy-11H-benzo[b]fluoren-5-one (PubChem CID 157413658) has the molecular formula C23H21BrO3 and a molecular weight of 425.32 g/mol. Its IUPAC name is 2-bromo-10,10-dimethyl-8-[(3R)-oxolan-3-yl]oxy-11H-benzo[b]fluoren-5-one.

Molecular Properties

Compound Name2-bromo-10,10-dimethyl-8-[(3R)-oxolan-3-yl]oxy-11H-benzo[b]fluoren-5-one
PubChem CID157413658
Molecular FormulaC23H21BrO3
Molecular Weight425.32 g/mol
Exact Mass424.07
IUPAC Name2-bromo-10,10-dimethyl-8-[(3R)-oxolan-3-yl]oxy-11H-benzo[b]fluoren-5-one
SMILESCC1(C)C2=C(C(=O)c3ccc(O[C@@H]4CCOC4)cc31)c1ccc(Br)cc1C2
InChIInChI=1S/C23H21BrO3/c1-23(2)19-11-15(27-16-7-8-26-12-16)4-6-18(19)22(25)21-17-5-3-14(24)9-13(17)10-20(21)23/h3-6,9,11,16H,7-8,10,12H2,1-2H3/t16-/m1/s1
InChIKeyBOOWIINFCFJIBI-MRXNPFEDSA-N
XLogP5.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.32
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-10,10-dimethyl-8-[(3R)-oxolan-3-yl]oxy-11H-benzo[b]fluoren-5-one?
The IUPAC name of 2-bromo-10,10-dimethyl-8-[(3R)-oxolan-3-yl]oxy-11H-benzo[b]fluoren-5-one (CID 157413658) is 2-bromo-10,10-dimethyl-8-[(3R)-oxolan-3-yl]oxy-11H-benzo[b]fluoren-5-one.
What is the SMILES notation for 2-bromo-10,10-dimethyl-8-[(3R)-oxolan-3-yl]oxy-11H-benzo[b]fluoren-5-one?
The canonical SMILES for 2-bromo-10,10-dimethyl-8-[(3R)-oxolan-3-yl]oxy-11H-benzo[b]fluoren-5-one is CC1(C)C2=C(C(=O)c3ccc(O[C@@H]4CCOC4)cc31)c1ccc(Br)cc1C2.
What is the InChIKey of 2-bromo-10,10-dimethyl-8-[(3R)-oxolan-3-yl]oxy-11H-benzo[b]fluoren-5-one?
The InChIKey is BOOWIINFCFJIBI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21BrO3/c1-23(2)19-11-15(27-16-7-8-26-12-16)4-6-18(19)22(25)21-17-5-3-14(24)9-13(17)10-20(21)23/h3-6,9,11,16H,7-8,10,12H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-bromo-10,10-dimethyl-8-[(3R)-oxolan-3-yl]oxy-11H-benzo[b]fluoren-5-one?
2-bromo-10,10-dimethyl-8-[(3R)-oxolan-3-yl]oxy-11H-benzo[b]fluoren-5-one has a molecular weight of 425.32 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-10,10-dimethyl-8-[(3R)-oxolan-3-yl]oxy-11H-benzo[b]fluoren-5-one is sourced from PubChem (CID 157413658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).