methyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate

C30H31FO5 — CID 143788956

IUPACmethyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate
SMILESCOC(=O)CC(C)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C3=CCOCC3)c2)c1
InChIInChI=1S/C30H31FO5/c1-20(15-30(32)34-3)23-5-4-6-25(17-23)36-19-21-7-9-26(27(16-21)22-11-13-35-14-12-22)28-18-24(33-2)8-10-29(28)31/h4-11,16-18,20H,12-15,19H2,1-3H3
InChIKeyRKNSSUIKZIYEMW-UHFFFAOYSA-N
MW490.57 g/mol
LogP6.55
Rot. Bonds9

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

methyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate (PubChem CID 143788956) has the molecular formula C30H31FO5 and a molecular weight of 490.57 g/mol. Its IUPAC name is methyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate
PubChem CID143788956
Molecular FormulaC30H31FO5
Molecular Weight490.57 g/mol
Exact Mass490.22
IUPAC Namemethyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate
SMILESCOC(=O)CC(C)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C3=CCOCC3)c2)c1
InChIInChI=1S/C30H31FO5/c1-20(15-30(32)34-3)23-5-4-6-25(17-23)36-19-21-7-9-26(27(16-21)22-11-13-35-14-12-22)28-18-24(33-2)8-10-29(28)31/h4-11,16-18,20H,12-15,19H2,1-3H3
InChIKeyRKNSSUIKZIYEMW-UHFFFAOYSA-N
XLogP6.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[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
(3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
CID 71018651
(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid
CID 25261789
(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane
CID 158028435
methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate
CID 71018668
3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
CID 68755829
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid
CID 74437751
1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate
CID 161165932
methyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate
CID 71018621
(3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 149255052
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-4-methylpent-4-enoic acid
CID 76598822
[(2S)-2-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propyl]-methylphosphinic acid
CID 156844181

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate?
The IUPAC name of methyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate (CID 143788956) is methyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate.
What is the SMILES notation for methyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate?
The canonical SMILES for methyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate is COC(=O)CC(C)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C3=CCOCC3)c2)c1.
What is the InChIKey of methyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate?
The InChIKey is RKNSSUIKZIYEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FO5/c1-20(15-30(32)34-3)23-5-4-6-25(17-23)36-19-21-7-9-26(27(16-21)22-11-13-35-14-12-22)28-18-24(33-2)8-10-29(28)31/h4-11,16-18,20H,12-15,19H2,1-3H3.
What are the key properties of methyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate?
methyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate has a molecular weight of 490.57 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate is sourced from PubChem (CID 143788956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).