3-[1-[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C25H29ClFNO5 — CID 122636641

IUPAC3-[1-[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCC(OCC(O)CNC(C)(C)Cc1ccc(Cl)c(F)c1)c1cccc2c1OC1C(C(=O)O)C21
InChIInChI=1S/C25H29ClFNO5/c1-13(16-5-4-6-17-20-21(24(30)31)23(20)33-22(16)17)32-12-15(29)11-28-25(2,3)10-14-7-8-18(26)19(27)9-14/h4-9,13,15,20-21,23,28-29H,10-12H2,1-3H3,(H,30,31)
InChIKeyWMTOKDADEJNIJA-UHFFFAOYSA-N
MW477.96 g/mol
LogP4.09
Rot. Bonds10

About 3-[1-[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

3-[1-[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 122636641) has the molecular formula C25H29ClFNO5 and a molecular weight of 477.96 g/mol. Its IUPAC name is 3-[1-[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
PubChem CID122636641
Molecular FormulaC25H29ClFNO5
Molecular Weight477.96 g/mol
Exact Mass477.17
IUPAC Name3-[1-[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCC(OCC(O)CNC(C)(C)Cc1ccc(Cl)c(F)c1)c1cccc2c1OC1C(C(=O)O)C21
InChIInChI=1S/C25H29ClFNO5/c1-13(16-5-4-6-17-20-21(24(30)31)23(20)33-22(16)17)32-12-15(29)11-28-25(2,3)10-14-7-8-18(26)19(27)9-14/h4-9,13,15,20-21,23,28-29H,10-12H2,1-3H3,(H,30,31)
InChIKeyWMTOKDADEJNIJA-UHFFFAOYSA-N
XLogP4.09
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[1-[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid with MolForge

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Related Compounds

5-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 118181601
(1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636786
(1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636653
(1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(2-chloro-4-methoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636794
6-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636745
(1S,1aS,6bR)-6-[(1R)-1-[3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636781
6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636580
4-[2-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid
CID 67074698
4-[2-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid
CID 67074838
(1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 122636784
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636663
1-[1-(2,5-dichlorophenyl)ethoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol
CID 20812663

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The IUPAC name of 3-[1-[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 122636641) is 3-[1-[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.
What is the SMILES notation for 3-[1-[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The canonical SMILES for 3-[1-[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is CC(OCC(O)CNC(C)(C)Cc1ccc(Cl)c(F)c1)c1cccc2c1OC1C(C(=O)O)C21.
What is the InChIKey of 3-[1-[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The InChIKey is WMTOKDADEJNIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFNO5/c1-13(16-5-4-6-17-20-21(24(30)31)23(20)33-22(16)17)32-12-15(29)11-28-25(2,3)10-14-7-8-18(26)19(27)9-14/h4-9,13,15,20-21,23,28-29H,10-12H2,1-3H3,(H,30,31).
What are the key properties of 3-[1-[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
3-[1-[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 477.96 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 122636641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).