[(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-4-methylpentanoate

C28H38ClNO6 — CID 158134430

IUPAC[(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-4-methylpentanoate
SMILESCCC(CC)[C@H](Oc1ccc(Cl)cc1)[C@H](C)OC(=O)[C@@H](CC(=O)c1nccc(OC)c1O)CC(C)C
InChIInChI=1S/C28H38ClNO6/c1-7-19(8-2)27(36-22-11-9-21(29)10-12-22)18(5)35-28(33)20(15-17(3)4)16-23(31)25-26(32)24(34-6)13-14-30-25/h9-14,17-20,27,32H,7-8,15-16H2,1-6H3/t18-,20+,27+/m0/s1
InChIKeyFTEFGUFIUZJPNY-CPLYKCMESA-N
MW520.07 g/mol
LogP6.50
Rot. Bonds14

About [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-4-methylpentanoate

[(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-4-methylpentanoate (PubChem CID 158134430) has the molecular formula C28H38ClNO6 and a molecular weight of 520.07 g/mol. Its IUPAC name is [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-4-methylpentanoate.

Molecular Properties

Compound Name[(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-4-methylpentanoate
PubChem CID158134430
Molecular FormulaC28H38ClNO6
Molecular Weight520.07 g/mol
Exact Mass519.24
IUPAC Name[(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-4-methylpentanoate
SMILESCCC(CC)[C@H](Oc1ccc(Cl)cc1)[C@H](C)OC(=O)[C@@H](CC(=O)c1nccc(OC)c1O)CC(C)C
InChIInChI=1S/C28H38ClNO6/c1-7-19(8-2)27(36-22-11-9-21(29)10-12-22)18(5)35-28(33)20(15-17(3)4)16-23(31)25-26(32)24(34-6)13-14-30-25/h9-14,17-20,27,32H,7-8,15-16H2,1-6H3/t18-,20+,27+/m0/s1
InChIKeyFTEFGUFIUZJPNY-CPLYKCMESA-N
XLogP6.50
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.07
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-methylpentanoate
CID 121466010
[(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160638416
[(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466530
[(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161269207
[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157083794
[(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 159649461
[(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2S)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate
CID 158055405
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160757988
[(2S,3R)-4,4-dimethyl-3-phenoxypentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162013694
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465930
[(1R,2R)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161267229
[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466748

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-4-methylpentanoate?
The IUPAC name of [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-4-methylpentanoate (CID 158134430) is [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-4-methylpentanoate.
What is the SMILES notation for [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-4-methylpentanoate?
The canonical SMILES for [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-4-methylpentanoate is CCC(CC)[C@H](Oc1ccc(Cl)cc1)[C@H](C)OC(=O)[C@@H](CC(=O)c1nccc(OC)c1O)CC(C)C.
What is the InChIKey of [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-4-methylpentanoate?
The InChIKey is FTEFGUFIUZJPNY-CPLYKCMESA-N. The full InChI is InChI=1S/C28H38ClNO6/c1-7-19(8-2)27(36-22-11-9-21(29)10-12-22)18(5)35-28(33)20(15-17(3)4)16-23(31)25-26(32)24(34-6)13-14-30-25/h9-14,17-20,27,32H,7-8,15-16H2,1-6H3/t18-,20+,27+/m0/s1.
What are the key properties of [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-4-methylpentanoate?
[(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-4-methylpentanoate has a molecular weight of 520.07 g/mol, XLogP of 6.50, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-4-methylpentanoate is sourced from PubChem (CID 158134430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).