butane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol

C30H39FO4 — CID 90725118

IUPACbutane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol
SMILESCCCC.C[C@H](CO)Oc1ccc(-c2ccc(CCc3ccc(O[C@@H](C)CO)cc3)cc2F)cc1
InChIInChI=1S/C26H29FO4.C4H10/c1-18(16-28)30-23-10-5-20(6-11-23)3-4-21-7-14-25(26(27)15-21)22-8-12-24(13-9-22)31-19(2)17-29;1-3-4-2/h5-15,18-19,28-29H,3-4,16-17H2,1-2H3;3-4H2,1-2H3/t18-,19+;/m0./s1
InChIKeyNTKOAJNEIALGBX-GRTNUQQKSA-N
MW482.64 g/mol
LogP6.60
Rot. Bonds11

About butane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol

butane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol (PubChem CID 90725118) has the molecular formula C30H39FO4 and a molecular weight of 482.64 g/mol. Its IUPAC name is butane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol.

Molecular Properties

Compound Namebutane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol
PubChem CID90725118
Molecular FormulaC30H39FO4
Molecular Weight482.64 g/mol
Exact Mass482.28
IUPAC Namebutane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol
SMILESCCCC.C[C@H](CO)Oc1ccc(-c2ccc(CCc3ccc(O[C@@H](C)CO)cc3)cc2F)cc1
InChIInChI=1S/C26H29FO4.C4H10/c1-18(16-28)30-23-10-5-20(6-11-23)3-4-21-7-14-25(26(27)15-21)22-8-12-24(13-9-22)31-19(2)17-29;1-3-4-2/h5-15,18-19,28-29H,3-4,16-17H2,1-2H3;3-4H2,1-2H3/t18-,19+;/m0./s1
InChIKeyNTKOAJNEIALGBX-GRTNUQQKSA-N
XLogP6.60
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze butane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-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

2-fluoro-4-[2-(4-methoxyphenyl)ethyl]-1-(4-propylphenyl)benzene
CID 19906916
1-[4-(2-fluoro-4-propylphenyl)phenoxy]-2-methylidenepropane-1,3-diol
CID 134244927
2-[4-(2-fluoro-4-propylphenyl)phenyl]ethanol
CID 134432733
4-(2-fluoro-4-propylphenyl)phenol
CID 139457311
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
[4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate
CID 70483025
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
CID 118858881
ethane;2-fluoro-4-(3-methoxybut-3-enyl)-1-(4-propylphenyl)benzene;hydrogen peroxide
CID 144914338
2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene
CID 134273664
4-bromo-2-fluoro-1-(4-propylphenyl)benzene
CID 22717506

Frequently Asked Questions

What is the IUPAC name of butane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol?
The IUPAC name of butane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol (CID 90725118) is butane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol.
What is the SMILES notation for butane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol?
The canonical SMILES for butane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol is CCCC.C[C@H](CO)Oc1ccc(-c2ccc(CCc3ccc(O[C@@H](C)CO)cc3)cc2F)cc1.
What is the InChIKey of butane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol?
The InChIKey is NTKOAJNEIALGBX-GRTNUQQKSA-N. The full InChI is InChI=1S/C26H29FO4.C4H10/c1-18(16-28)30-23-10-5-20(6-11-23)3-4-21-7-14-25(26(27)15-21)22-8-12-24(13-9-22)31-19(2)17-29;1-3-4-2/h5-15,18-19,28-29H,3-4,16-17H2,1-2H3;3-4H2,1-2H3/t18-,19+;/m0./s1.
What are the key properties of butane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol?
butane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol has a molecular weight of 482.64 g/mol, XLogP of 6.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol is sourced from PubChem (CID 90725118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).