[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate

C39H38F2O7 — CID 158931353

IUPAC[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)ccc2F)c(C2=CCOCC2)c1.COc1ccc(F)c(-c2ccc(CO)cc2C2=CCOCC2)c1
InChIInChI=1S/C20H19FO4.C19H19FO3/c1-23-15-4-6-19(21)18(12-15)16-5-3-14(20(22)24-2)11-17(16)13-7-9-25-10-8-13;1-22-15-3-5-19(20)18(11-15)16-4-2-13(12-21)10-17(16)14-6-8-23-9-7-14/h3-7,11-12H,8-10H2,1-2H3;2-6,10-11,21H,7-9,12H2,1H3
InChIKeyJJCHCJUASJKMJU-UHFFFAOYSA-N
MW656.72 g/mol
LogP7.89
Rot. Bonds8

About [3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate

[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate (PubChem CID 158931353) has the molecular formula C39H38F2O7 and a molecular weight of 656.72 g/mol. Its IUPAC name is [3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate.

Molecular Properties

Compound Name[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate
PubChem CID158931353
Molecular FormulaC39H38F2O7
Molecular Weight656.72 g/mol
Exact Mass656.26
IUPAC Name[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)ccc2F)c(C2=CCOCC2)c1.COc1ccc(F)c(-c2ccc(CO)cc2C2=CCOCC2)c1
InChIInChI=1S/C20H19FO4.C19H19FO3/c1-23-15-4-6-19(21)18(12-15)16-5-3-14(20(22)24-2)11-17(16)13-7-9-25-10-8-13;1-22-15-3-5-19(20)18(11-15)16-4-2-13(12-21)10-17(16)14-6-8-23-9-7-14/h3-7,11-12H,8-10H2,1-2H3;2-6,10-11,21H,7-9,12H2,1H3
InChIKeyJJCHCJUASJKMJU-UHFFFAOYSA-N
XLogP7.89
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.72
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate 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

methyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate
CID 143788956
[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate
CID 158661002
2-(2-fluoro-5-methoxyphenyl)-5-(hydroxymethyl)benzoic acid
CID 57467590
2-[4-(bromomethyl)-2-(5,5-dimethylcyclopenten-1-yl)phenyl]-1-fluoro-4-methoxybenzene;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol
CID 158825208
methyl 4-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 110027237
methyl 2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetate
CID 170755786
methyl 4-(2-fluoro-5-methoxyphenyl)-3-(1-hydroxy-2-methylidenebut-3-enyl)benzoate
CID 89082447
methyl 7-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-benzoxazole-5-carboxylate
CID 167921343
methyl 4-(cyclohexen-1-yl)-3-fluorobenzoate
CID 166570461
methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate
CID 161111723
CID 161107965
CID 161107965
methyl 3-(cyclohepten-1-yl)-4-(3-methoxyphenyl)benzoate;methyl 3-cycloheptyl-4-(3-methoxyphenyl)benzoate
CID 159811718

Frequently Asked Questions

What is the IUPAC name of [3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate?
The IUPAC name of [3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate (CID 158931353) is [3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate.
What is the SMILES notation for [3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate?
The canonical SMILES for [3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate is COC(=O)c1ccc(-c2cc(OC)ccc2F)c(C2=CCOCC2)c1.COc1ccc(F)c(-c2ccc(CO)cc2C2=CCOCC2)c1.
What is the InChIKey of [3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate?
The InChIKey is JJCHCJUASJKMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO4.C19H19FO3/c1-23-15-4-6-19(21)18(12-15)16-5-3-14(20(22)24-2)11-17(16)13-7-9-25-10-8-13;1-22-15-3-5-19(20)18(11-15)16-4-2-13(12-21)10-17(16)14-6-8-23-9-7-14/h3-7,11-12H,8-10H2,1-2H3;2-6,10-11,21H,7-9,12H2,1H3.
What are the key properties of [3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate?
[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate has a molecular weight of 656.72 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate is sourced from PubChem (CID 158931353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).