ethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate

C25H31ClN2O4 — CID 54156574

IUPACethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate
SMILESCCOC(=O)c1ccccc1CCCC(C)(C)NC[C@@H](O)COc1cccc(Cl)c1C#N
InChIInChI=1S/C25H31ClN2O4/c1-4-31-24(30)20-11-6-5-9-18(20)10-8-14-25(2,3)28-16-19(29)17-32-23-13-7-12-22(26)21(23)15-27/h5-7,9,11-13,19,28-29H,4,8,10,14,16-17H2,1-3H3/t19-/m1/s1
InChIKeyOLMGESKWGURUBS-LJQANCHMSA-N
MW458.99 g/mol
LogP4.52
Rot. Bonds12

About ethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate

ethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate (PubChem CID 54156574) has the molecular formula C25H31ClN2O4 and a molecular weight of 458.99 g/mol. Its IUPAC name is ethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate
PubChem CID54156574
Molecular FormulaC25H31ClN2O4
Molecular Weight458.99 g/mol
Exact Mass458.20
IUPAC Nameethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate
SMILESCCOC(=O)c1ccccc1CCCC(C)(C)NC[C@@H](O)COc1cccc(Cl)c1C#N
InChIInChI=1S/C25H31ClN2O4/c1-4-31-24(30)20-11-6-5-9-18(20)10-8-14-25(2,3)28-16-19(29)17-32-23-13-7-12-22(26)21(23)15-27/h5-7,9,11-13,19,28-29H,4,8,10,14,16-17H2,1-3H3/t19-/m1/s1
InChIKeyOLMGESKWGURUBS-LJQANCHMSA-N
XLogP4.52
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate with MolForge

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Related Compounds

4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid
CID 70149624
2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile
CID 56980512
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate
CID 13040919
4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70141980
ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate
CID 13473046
ethyl 2-(3-chloro-2-cyanophenoxy)acetate
CID 79035534
ethyl 4-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]butanoate
CID 11202406
4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide
CID 142614301
2-chloro-6-[2-(2-chlorophenyl)-2-oxoethoxy]benzonitrile
CID 114323691
methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate
CID 125468371

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate?
The IUPAC name of ethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate (CID 54156574) is ethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate.
What is the SMILES notation for ethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate?
The canonical SMILES for ethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate is CCOC(=O)c1ccccc1CCCC(C)(C)NC[C@@H](O)COc1cccc(Cl)c1C#N.
What is the InChIKey of ethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate?
The InChIKey is OLMGESKWGURUBS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31ClN2O4/c1-4-31-24(30)20-11-6-5-9-18(20)10-8-14-25(2,3)28-16-19(29)17-32-23-13-7-12-22(26)21(23)15-27/h5-7,9,11-13,19,28-29H,4,8,10,14,16-17H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate?
ethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate has a molecular weight of 458.99 g/mol, XLogP of 4.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate is sourced from PubChem (CID 54156574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).