[(3R,4S)-4-(2-chlorophenyl)-4-(3-hydroxypentan-3-yloxy)-3-methylbutyl] 2,2-dimethylpropanoate

C21H33ClO4 — CID 144861702

IUPAC[(3R,4S)-4-(2-chlorophenyl)-4-(3-hydroxypentan-3-yloxy)-3-methylbutyl] 2,2-dimethylpropanoate
SMILESCCC(O)(CC)O[C@H](c1ccccc1Cl)[C@H](C)CCOC(=O)C(C)(C)C
InChIInChI=1S/C21H33ClO4/c1-7-21(24,8-2)26-18(16-11-9-10-12-17(16)22)15(3)13-14-25-19(23)20(4,5)6/h9-12,15,18,24H,7-8,13-14H2,1-6H3/t15-,18+/m1/s1
InChIKeyDBLFDTQIWHSXPT-QAPCUYQASA-N
MW384.94 g/mol
LogP5.52
Rot. Bonds9

About [(3R,4S)-4-(2-chlorophenyl)-4-(3-hydroxypentan-3-yloxy)-3-methylbutyl] 2,2-dimethylpropanoate

[(3R,4S)-4-(2-chlorophenyl)-4-(3-hydroxypentan-3-yloxy)-3-methylbutyl] 2,2-dimethylpropanoate (PubChem CID 144861702) has the molecular formula C21H33ClO4 and a molecular weight of 384.94 g/mol. Its IUPAC name is [(3R,4S)-4-(2-chlorophenyl)-4-(3-hydroxypentan-3-yloxy)-3-methylbutyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4S)-4-(2-chlorophenyl)-4-(3-hydroxypentan-3-yloxy)-3-methylbutyl] 2,2-dimethylpropanoate
PubChem CID144861702
Molecular FormulaC21H33ClO4
Molecular Weight384.94 g/mol
Exact Mass384.21
IUPAC Name[(3R,4S)-4-(2-chlorophenyl)-4-(3-hydroxypentan-3-yloxy)-3-methylbutyl] 2,2-dimethylpropanoate
SMILESCCC(O)(CC)O[C@H](c1ccccc1Cl)[C@H](C)CCOC(=O)C(C)(C)C
InChIInChI=1S/C21H33ClO4/c1-7-21(24,8-2)26-18(16-11-9-10-12-17(16)22)15(3)13-14-25-19(23)20(4,5)6/h9-12,15,18,24H,7-8,13-14H2,1-6H3/t15-,18+/m1/s1
InChIKeyDBLFDTQIWHSXPT-QAPCUYQASA-N
XLogP5.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.94
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(3R,4S)-4-(2-chlorophenyl)-4-(3-hydroxypentan-3-yloxy)-3-methylbutyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[5-(2-chlorophenyl)-3,4-dihydroxypentyl] 2,2-dimethylpropanoate
CID 90018911
ethyl 2-(2-chlorophenyl)hexanoate
CID 142202893
[(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate
CID 118379236
1-(2-chlorophenyl)-1-(3-methoxy-3-methylbutoxy)butan-2-amine
CID 106664975
1-(2-chlorophenyl)-2-methylbutane-1,2-diol
CID 103448576
diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 134849780
ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate
CID 22664966
[(1S,2S)-1-(2-chlorophenyl)-2-hydroxypropyl] carbamate
CID 68641294
triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate
CID 102417450
ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate
CID 81378408
ethyl [2,2,2-trichloro-1-(2-chlorophenyl)ethyl] carbonate
CID 121224519
ethyl 2-(2-chlorophenyl)-2-phenoxyacetate
CID 117065643

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(2-chlorophenyl)-4-(3-hydroxypentan-3-yloxy)-3-methylbutyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4S)-4-(2-chlorophenyl)-4-(3-hydroxypentan-3-yloxy)-3-methylbutyl] 2,2-dimethylpropanoate (CID 144861702) is [(3R,4S)-4-(2-chlorophenyl)-4-(3-hydroxypentan-3-yloxy)-3-methylbutyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4S)-4-(2-chlorophenyl)-4-(3-hydroxypentan-3-yloxy)-3-methylbutyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4S)-4-(2-chlorophenyl)-4-(3-hydroxypentan-3-yloxy)-3-methylbutyl] 2,2-dimethylpropanoate is CCC(O)(CC)O[C@H](c1ccccc1Cl)[C@H](C)CCOC(=O)C(C)(C)C.
What is the InChIKey of [(3R,4S)-4-(2-chlorophenyl)-4-(3-hydroxypentan-3-yloxy)-3-methylbutyl] 2,2-dimethylpropanoate?
The InChIKey is DBLFDTQIWHSXPT-QAPCUYQASA-N. The full InChI is InChI=1S/C21H33ClO4/c1-7-21(24,8-2)26-18(16-11-9-10-12-17(16)22)15(3)13-14-25-19(23)20(4,5)6/h9-12,15,18,24H,7-8,13-14H2,1-6H3/t15-,18+/m1/s1.
What are the key properties of [(3R,4S)-4-(2-chlorophenyl)-4-(3-hydroxypentan-3-yloxy)-3-methylbutyl] 2,2-dimethylpropanoate?
[(3R,4S)-4-(2-chlorophenyl)-4-(3-hydroxypentan-3-yloxy)-3-methylbutyl] 2,2-dimethylpropanoate has a molecular weight of 384.94 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(2-chlorophenyl)-4-(3-hydroxypentan-3-yloxy)-3-methylbutyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 144861702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).