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

C25H29ClFNO5 — CID 118181601

IUPAC5-[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
SMILESCC(OC[C@H](O)CNC(C)(C)Cc1ccc(Cl)c(F)c1)c1ccc2c(c1)C1C(O2)C1C(=O)O
InChIInChI=1S/C25H29ClFNO5/c1-13(15-5-7-20-17(9-15)21-22(24(30)31)23(21)33-20)32-12-16(29)11-28-25(2,3)10-14-4-6-18(26)19(27)8-14/h4-9,13,16,21-23,28-29H,10-12H2,1-3H3,(H,30,31)/t13?,16-,21?,22?,23?/m1/s1
InChIKeyFGMXBJNWTSZAHO-ZEGYJZQZSA-N
MW477.96 g/mol
LogP4.09
Rot. Bonds10

About 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

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 (PubChem CID 118181601) has the molecular formula C25H29ClFNO5 and a molecular weight of 477.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID118181601
Molecular FormulaC25H29ClFNO5
Molecular Weight477.96 g/mol
Exact Mass477.17
IUPAC Name5-[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
SMILESCC(OC[C@H](O)CNC(C)(C)Cc1ccc(Cl)c(F)c1)c1ccc2c(c1)C1C(O2)C1C(=O)O
InChIInChI=1S/C25H29ClFNO5/c1-13(15-5-7-20-17(9-15)21-22(24(30)31)23(21)33-20)32-12-16(29)11-28-25(2,3)10-14-4-6-18(26)19(27)8-14/h4-9,13,16,21-23,28-29H,10-12H2,1-3H3,(H,30,31)/t13?,16-,21?,22?,23?/m1/s1
InChIKeyFGMXBJNWTSZAHO-ZEGYJZQZSA-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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(OC[C@H](O)CNC(C)(C)Cc1ccc(Cl)c(F)c1)c1ccc2c(c1)C1C(O2)C1C(=O)O.
What is the InChIKey of 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?
The InChIKey is FGMXBJNWTSZAHO-ZEGYJZQZSA-N. The full InChI is InChI=1S/C25H29ClFNO5/c1-13(15-5-7-20-17(9-15)21-22(24(30)31)23(21)33-20)32-12-16(29)11-28-25(2,3)10-14-4-6-18(26)19(27)8-14/h4-9,13,16,21-23,28-29H,10-12H2,1-3H3,(H,30,31)/t13?,16-,21?,22?,23?/m1/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 118181601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).