1-[[5-chloro-2-ethoxy-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]piperidin-4-ol

C31H33ClFNO5 — CID 134165000

IUPAC1-[[5-chloro-2-ethoxy-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]piperidin-4-ol
SMILESCCOc1cc(O[C@H]2CCc3c(-c4ccc5c(c4F)OCCO5)cccc32)c(Cl)cc1CN1CCC(O)CC1
InChIInChI=1S/C31H33ClFNO5/c1-2-36-28-17-29(25(32)16-19(28)18-34-12-10-20(35)11-13-34)39-26-8-6-22-21(4-3-5-23(22)26)24-7-9-27-31(30(24)33)38-15-14-37-27/h3-5,7,9,16-17,20,26,35H,2,6,8,10-15,18H2,1H3/t26-/m0/s1
InChIKeyAZCKVCMGSYDBMN-SANMLTNESA-N
MW554.06 g/mol
LogP6.34
Rot. Bonds7

About 1-[[5-chloro-2-ethoxy-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]piperidin-4-ol

1-[[5-chloro-2-ethoxy-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]piperidin-4-ol (PubChem CID 134165000) has the molecular formula C31H33ClFNO5 and a molecular weight of 554.06 g/mol. Its IUPAC name is 1-[[5-chloro-2-ethoxy-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[5-chloro-2-ethoxy-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]piperidin-4-ol
PubChem CID134165000
Molecular FormulaC31H33ClFNO5
Molecular Weight554.06 g/mol
Exact Mass553.20
IUPAC Name1-[[5-chloro-2-ethoxy-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]piperidin-4-ol
SMILESCCOc1cc(O[C@H]2CCc3c(-c4ccc5c(c4F)OCCO5)cccc32)c(Cl)cc1CN1CCC(O)CC1
InChIInChI=1S/C31H33ClFNO5/c1-2-36-28-17-29(25(32)16-19(28)18-34-12-10-20(35)11-13-34)39-26-8-6-22-21(4-3-5-23(22)26)24-7-9-27-31(30(24)33)38-15-14-37-27/h3-5,7,9,16-17,20,26,35H,2,6,8,10-15,18H2,1H3/t26-/m0/s1
InChIKeyAZCKVCMGSYDBMN-SANMLTNESA-N
XLogP6.34
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.06
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[5-chloro-2-ethoxy-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-ethoxy-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[5-chloro-2-ethoxy-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]piperidin-4-ol (CID 134165000) is 1-[[5-chloro-2-ethoxy-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[5-chloro-2-ethoxy-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[5-chloro-2-ethoxy-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]piperidin-4-ol is CCOc1cc(O[C@H]2CCc3c(-c4ccc5c(c4F)OCCO5)cccc32)c(Cl)cc1CN1CCC(O)CC1.
What is the InChIKey of 1-[[5-chloro-2-ethoxy-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]piperidin-4-ol?
The InChIKey is AZCKVCMGSYDBMN-SANMLTNESA-N. The full InChI is InChI=1S/C31H33ClFNO5/c1-2-36-28-17-29(25(32)16-19(28)18-34-12-10-20(35)11-13-34)39-26-8-6-22-21(4-3-5-23(22)26)24-7-9-27-31(30(24)33)38-15-14-37-27/h3-5,7,9,16-17,20,26,35H,2,6,8,10-15,18H2,1H3/t26-/m0/s1.
What are the key properties of 1-[[5-chloro-2-ethoxy-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]piperidin-4-ol?
1-[[5-chloro-2-ethoxy-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]piperidin-4-ol has a molecular weight of 554.06 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-ethoxy-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 134165000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).