(9bS)-7-ethoxy-3-(4-ethoxy-2,3-difluorophenyl)-6-fluoro-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-ol

C22H23F3O4 — CID 58991888

IUPAC(9bS)-7-ethoxy-3-(4-ethoxy-2,3-difluorophenyl)-6-fluoro-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-ol
SMILESCCOc1ccc(C2(O)CC[C@H]3c4ccc(OCC)c(F)c4OC3C2)c(F)c1F
InChIInChI=1S/C22H23F3O4/c1-3-27-15-8-6-14(18(23)19(15)24)22(26)10-9-12-13-5-7-16(28-4-2)20(25)21(13)29-17(12)11-22/h5-8,12,17,26H,3-4,9-11H2,1-2H3/t12-,17?,22?/m0/s1
InChIKeyXOEGPYFRVSTIKF-FOPFGYQBSA-N
MW408.42 g/mol
LogP4.82
Rot. Bonds5

About (9bS)-7-ethoxy-3-(4-ethoxy-2,3-difluorophenyl)-6-fluoro-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-ol

(9bS)-7-ethoxy-3-(4-ethoxy-2,3-difluorophenyl)-6-fluoro-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-ol (PubChem CID 58991888) has the molecular formula C22H23F3O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is (9bS)-7-ethoxy-3-(4-ethoxy-2,3-difluorophenyl)-6-fluoro-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-ol.

Molecular Properties

Compound Name(9bS)-7-ethoxy-3-(4-ethoxy-2,3-difluorophenyl)-6-fluoro-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-ol
PubChem CID58991888
Molecular FormulaC22H23F3O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name(9bS)-7-ethoxy-3-(4-ethoxy-2,3-difluorophenyl)-6-fluoro-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-ol
SMILESCCOc1ccc(C2(O)CC[C@H]3c4ccc(OCC)c(F)c4OC3C2)c(F)c1F
InChIInChI=1S/C22H23F3O4/c1-3-27-15-8-6-14(18(23)19(15)24)22(26)10-9-12-13-5-7-16(28-4-2)20(25)21(13)29-17(12)11-22/h5-8,12,17,26H,3-4,9-11H2,1-2H3/t12-,17?,22?/m0/s1
InChIKeyXOEGPYFRVSTIKF-FOPFGYQBSA-N
XLogP4.82
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9bS)-7-ethoxy-3-(4-ethoxy-2,3-difluorophenyl)-6-fluoro-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9bS)-7-ethoxy-6-fluoro-3-[(Z)-prop-1-enyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran
CID 58991871
(9bS)-3-ethenyl-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran;(9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-carbaldehyde
CID 157296922
1-(4-ethoxy-2,3-difluorophenyl)-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexan-1-ol
CID 151722101
4-[(3R,4aR,9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-yl]cyclohexan-1-one;(3R,4aR,9bS)-7-ethoxy-6-fluoro-3-[4-(methoxymethylidene)cyclohexyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran
CID 161126258
(5aR,9aS)-3-ethoxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-amine
CID 163796053
(2S,4R,5R)-5-bromo-4-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxan-4-ol
CID 122215549
1-(3,4-diethoxyphenyl)-3,4-dimethylcyclohexan-1-ol
CID 64746862
8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-ol;8-(4-ethoxy-2,3-difluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene
CID 157103809
3-(2-ethoxy-5-fluorophenyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171955112
4-[1-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]butylsilane
CID 137329332
4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol
CID 163497672
1-(2-ethoxyphenyl)-3-ethylcyclopentan-1-ol
CID 64514301

Frequently Asked Questions

What is the IUPAC name of (9bS)-7-ethoxy-3-(4-ethoxy-2,3-difluorophenyl)-6-fluoro-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-ol?
The IUPAC name of (9bS)-7-ethoxy-3-(4-ethoxy-2,3-difluorophenyl)-6-fluoro-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-ol (CID 58991888) is (9bS)-7-ethoxy-3-(4-ethoxy-2,3-difluorophenyl)-6-fluoro-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-ol.
What is the SMILES notation for (9bS)-7-ethoxy-3-(4-ethoxy-2,3-difluorophenyl)-6-fluoro-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-ol?
The canonical SMILES for (9bS)-7-ethoxy-3-(4-ethoxy-2,3-difluorophenyl)-6-fluoro-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-ol is CCOc1ccc(C2(O)CC[C@H]3c4ccc(OCC)c(F)c4OC3C2)c(F)c1F.
What is the InChIKey of (9bS)-7-ethoxy-3-(4-ethoxy-2,3-difluorophenyl)-6-fluoro-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-ol?
The InChIKey is XOEGPYFRVSTIKF-FOPFGYQBSA-N. The full InChI is InChI=1S/C22H23F3O4/c1-3-27-15-8-6-14(18(23)19(15)24)22(26)10-9-12-13-5-7-16(28-4-2)20(25)21(13)29-17(12)11-22/h5-8,12,17,26H,3-4,9-11H2,1-2H3/t12-,17?,22?/m0/s1.
What are the key properties of (9bS)-7-ethoxy-3-(4-ethoxy-2,3-difluorophenyl)-6-fluoro-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-ol?
(9bS)-7-ethoxy-3-(4-ethoxy-2,3-difluorophenyl)-6-fluoro-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-ol has a molecular weight of 408.42 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9bS)-7-ethoxy-3-(4-ethoxy-2,3-difluorophenyl)-6-fluoro-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-ol is sourced from PubChem (CID 58991888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).