6-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-9-(4-fluorophenyl)-1H-benzo[f][2]benzofuran-3-one

C33H31FO5 — CID 19930903

IUPAC6-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-9-(4-fluorophenyl)-1H-benzo[f][2]benzofuran-3-one
SMILESCOC1CCC(OC)(c2cccc(COc3ccc4c(-c5ccc(F)cc5)c5c(cc4c3)C(=O)OC5)c2)CC1
InChIInChI=1S/C33H31FO5/c1-36-26-12-14-33(37-2,15-13-26)24-5-3-4-21(16-24)19-38-27-10-11-28-23(17-27)18-29-30(20-39-32(29)35)31(28)22-6-8-25(34)9-7-22/h3-11,16-18,26H,12-15,19-20H2,1-2H3
InChIKeyHWUMUKGEGFKLIU-UHFFFAOYSA-N
MW526.60 g/mol
LogP7.33
Rot. Bonds7

About 6-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-9-(4-fluorophenyl)-1H-benzo[f][2]benzofuran-3-one

6-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-9-(4-fluorophenyl)-1H-benzo[f][2]benzofuran-3-one (PubChem CID 19930903) has the molecular formula C33H31FO5 and a molecular weight of 526.60 g/mol. Its IUPAC name is 6-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-9-(4-fluorophenyl)-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name6-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-9-(4-fluorophenyl)-1H-benzo[f][2]benzofuran-3-one
PubChem CID19930903
Molecular FormulaC33H31FO5
Molecular Weight526.60 g/mol
Exact Mass526.22
IUPAC Name6-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-9-(4-fluorophenyl)-1H-benzo[f][2]benzofuran-3-one
SMILESCOC1CCC(OC)(c2cccc(COc3ccc4c(-c5ccc(F)cc5)c5c(cc4c3)C(=O)OC5)c2)CC1
InChIInChI=1S/C33H31FO5/c1-36-26-12-14-33(37-2,15-13-26)24-5-3-4-21(16-24)19-38-27-10-11-28-23(17-27)18-29-30(20-39-32(29)35)31(28)22-6-8-25(34)9-7-22/h3-11,16-18,26H,12-15,19-20H2,1-2H3
InChIKeyHWUMUKGEGFKLIU-UHFFFAOYSA-N
XLogP7.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-9-(4-fluorophenyl)-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 6-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-9-(4-fluorophenyl)-1H-benzo[f][2]benzofuran-3-one (CID 19930903) is 6-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-9-(4-fluorophenyl)-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 6-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-9-(4-fluorophenyl)-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 6-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-9-(4-fluorophenyl)-1H-benzo[f][2]benzofuran-3-one is COC1CCC(OC)(c2cccc(COc3ccc4c(-c5ccc(F)cc5)c5c(cc4c3)C(=O)OC5)c2)CC1.
What is the InChIKey of 6-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-9-(4-fluorophenyl)-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is HWUMUKGEGFKLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FO5/c1-36-26-12-14-33(37-2,15-13-26)24-5-3-4-21(16-24)19-38-27-10-11-28-23(17-27)18-29-30(20-39-32(29)35)31(28)22-6-8-25(34)9-7-22/h3-11,16-18,26H,12-15,19-20H2,1-2H3.
What are the key properties of 6-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-9-(4-fluorophenyl)-1H-benzo[f][2]benzofuran-3-one?
6-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-9-(4-fluorophenyl)-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 526.60 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-9-(4-fluorophenyl)-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 19930903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).