3-[(2S)-4-[6-fluoro-7-(oxetan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethylbutoxy]-2-(6-fluoro-3-propyl-3,4-dihydro-2H-chromen-7-yl)propan-1-ol

C33H44F2O5 — CID 163536132

IUPAC3-[(2S)-4-[6-fluoro-7-(oxetan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethylbutoxy]-2-(6-fluoro-3-propyl-3,4-dihydro-2H-chromen-7-yl)propan-1-ol
SMILESCCCC1COc2cc(C(CO)COC[C@@H](C)C(C)CC3COc4cc(C5COC5)c(F)cc4C3)c(F)cc2C1
InChIInChI=1S/C33H44F2O5/c1-4-5-22-7-24-9-30(34)28(11-32(24)39-15-22)26(13-36)17-37-14-21(3)20(2)6-23-8-25-10-31(35)29(27-18-38-19-27)12-33(25)40-16-23/h9-12,20-23,26-27,36H,4-8,13-19H2,1-3H3/t20?,21-,22?,23?,26?/m1/s1
InChIKeyDXCSMNPEDJAMAQ-XSGQQDCHSA-N
MW558.71 g/mol
LogP6.44
Rot. Bonds12

About 3-[(2S)-4-[6-fluoro-7-(oxetan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethylbutoxy]-2-(6-fluoro-3-propyl-3,4-dihydro-2H-chromen-7-yl)propan-1-ol

3-[(2S)-4-[6-fluoro-7-(oxetan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethylbutoxy]-2-(6-fluoro-3-propyl-3,4-dihydro-2H-chromen-7-yl)propan-1-ol (PubChem CID 163536132) has the molecular formula C33H44F2O5 and a molecular weight of 558.71 g/mol. Its IUPAC name is 3-[(2S)-4-[6-fluoro-7-(oxetan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethylbutoxy]-2-(6-fluoro-3-propyl-3,4-dihydro-2H-chromen-7-yl)propan-1-ol.

Molecular Properties

Compound Name3-[(2S)-4-[6-fluoro-7-(oxetan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethylbutoxy]-2-(6-fluoro-3-propyl-3,4-dihydro-2H-chromen-7-yl)propan-1-ol
PubChem CID163536132
Molecular FormulaC33H44F2O5
Molecular Weight558.71 g/mol
Exact Mass558.32
IUPAC Name3-[(2S)-4-[6-fluoro-7-(oxetan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethylbutoxy]-2-(6-fluoro-3-propyl-3,4-dihydro-2H-chromen-7-yl)propan-1-ol
SMILESCCCC1COc2cc(C(CO)COC[C@@H](C)C(C)CC3COc4cc(C5COC5)c(F)cc4C3)c(F)cc2C1
InChIInChI=1S/C33H44F2O5/c1-4-5-22-7-24-9-30(34)28(11-32(24)39-15-22)26(13-36)17-37-14-21(3)20(2)6-23-8-25-10-31(35)29(27-18-38-19-27)12-33(25)40-16-23/h9-12,20-23,26-27,36H,4-8,13-19H2,1-3H3/t20?,21-,22?,23?,26?/m1/s1
InChIKeyDXCSMNPEDJAMAQ-XSGQQDCHSA-N
XLogP6.44
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2S)-4-[6-fluoro-7-(oxetan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethylbutoxy]-2-(6-fluoro-3-propyl-3,4-dihydro-2H-chromen-7-yl)propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-3-pentyl-3,4-dihydro-2H-chromene-7-carbaldehyde;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methanol
CID 157427386
6-fluoro-3-pentyl-3,4-dihydro-2H-chromene
CID 151913158
7-(bromomethyl)-6-fluoro-3-pentyl-3,4-dihydro-2H-chromene;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methyl-triphenylphosphanium;bromide
CID 158654096
2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-methoxypropan-1-ol
CID 142282381
7-fluoro-2-pentyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865061
6,8-difluoro-3-[5-(6-fluoro-3-methyl-3,4-dihydro-2H-chromen-7-yl)-1,3-dioxan-2-yl]-2H-chromene
CID 143728578
9-cyclobutyl-2,8-difluoro-3-propan-2-yl-6H-benzo[c]chromene
CID 176948033
6,8-difluoro-3-[5-(6-fluoro-3-methyl-3,4-dihydro-2H-chromen-7-yl)-1,3-dioxan-2-yl]-2H-chromene;methane
CID 143728577
6,7-difluoro-2-(4-propylcyclohexyl)-1,4-dihydronaphthalene
CID 139961519
3-(diethylaminomethyl)-3,4-dihydro-2H-chromen-6-ol
CID 105496645
(3R)-7-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-6-fluoro-3-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene
CID 88997738
(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)methanol
CID 23292331

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[6-fluoro-7-(oxetan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethylbutoxy]-2-(6-fluoro-3-propyl-3,4-dihydro-2H-chromen-7-yl)propan-1-ol?
The IUPAC name of 3-[(2S)-4-[6-fluoro-7-(oxetan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethylbutoxy]-2-(6-fluoro-3-propyl-3,4-dihydro-2H-chromen-7-yl)propan-1-ol (CID 163536132) is 3-[(2S)-4-[6-fluoro-7-(oxetan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethylbutoxy]-2-(6-fluoro-3-propyl-3,4-dihydro-2H-chromen-7-yl)propan-1-ol.
What is the SMILES notation for 3-[(2S)-4-[6-fluoro-7-(oxetan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethylbutoxy]-2-(6-fluoro-3-propyl-3,4-dihydro-2H-chromen-7-yl)propan-1-ol?
The canonical SMILES for 3-[(2S)-4-[6-fluoro-7-(oxetan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethylbutoxy]-2-(6-fluoro-3-propyl-3,4-dihydro-2H-chromen-7-yl)propan-1-ol is CCCC1COc2cc(C(CO)COC[C@@H](C)C(C)CC3COc4cc(C5COC5)c(F)cc4C3)c(F)cc2C1.
What is the InChIKey of 3-[(2S)-4-[6-fluoro-7-(oxetan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethylbutoxy]-2-(6-fluoro-3-propyl-3,4-dihydro-2H-chromen-7-yl)propan-1-ol?
The InChIKey is DXCSMNPEDJAMAQ-XSGQQDCHSA-N. The full InChI is InChI=1S/C33H44F2O5/c1-4-5-22-7-24-9-30(34)28(11-32(24)39-15-22)26(13-36)17-37-14-21(3)20(2)6-23-8-25-10-31(35)29(27-18-38-19-27)12-33(25)40-16-23/h9-12,20-23,26-27,36H,4-8,13-19H2,1-3H3/t20?,21-,22?,23?,26?/m1/s1.
What are the key properties of 3-[(2S)-4-[6-fluoro-7-(oxetan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethylbutoxy]-2-(6-fluoro-3-propyl-3,4-dihydro-2H-chromen-7-yl)propan-1-ol?
3-[(2S)-4-[6-fluoro-7-(oxetan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethylbutoxy]-2-(6-fluoro-3-propyl-3,4-dihydro-2H-chromen-7-yl)propan-1-ol has a molecular weight of 558.71 g/mol, XLogP of 6.44, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-[6-fluoro-7-(oxetan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethylbutoxy]-2-(6-fluoro-3-propyl-3,4-dihydro-2H-chromen-7-yl)propan-1-ol is sourced from PubChem (CID 163536132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).