phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate

C17H17ClO3 — CID 10638257

IUPACphenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate
SMILESCC(Cl)(C(=O)Oc1ccccc1)C(C)(O)c1ccccc1
InChIInChI=1S/C17H17ClO3/c1-16(18,15(19)21-14-11-7-4-8-12-14)17(2,20)13-9-5-3-6-10-13/h3-12,20H,1-2H3
InChIKeyRWSNGCOAVIVOLF-UHFFFAOYSA-N
MW304.77 g/mol
LogP3.50
Rot. Bonds4

About phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate

phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate (PubChem CID 10638257) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate.

Molecular Properties

Compound Namephenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate
PubChem CID10638257
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Namephenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate
SMILESCC(Cl)(C(=O)Oc1ccccc1)C(C)(O)c1ccccc1
InChIInChI=1S/C17H17ClO3/c1-16(18,15(19)21-14-11-7-4-8-12-14)17(2,20)13-9-5-3-6-10-13/h3-12,20H,1-2H3
InChIKeyRWSNGCOAVIVOLF-UHFFFAOYSA-N
XLogP3.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl (2R)-2-amino-2-phenylpropanoate
CID 142678159
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
phenyl 2-amino-2-methylpropanoate
CID 22002021
phenyl 2-amino-2,2-diphenylacetate
CID 142678162
(4-carbonochloridoylphenyl) 2-hydroxy-2,2-diphenylacetate
CID 154423526
[4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate
CID 101006575
phenyl 3,3-dichloro-2-methylidenebutanoate
CID 19901659
diphenyl 2-methyl-2-methylsulfonylpropanedioate
CID 44634248
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941
acetyl chloride;phenol;phenyl 2,2,2-trichloroacetate
CID 161432438
3-hydroxy-2,2-dimethyl-3-phenylbutanoic acid
CID 12570468
phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate
CID 174943940

Frequently Asked Questions

What is the IUPAC name of phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate?
The IUPAC name of phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate (CID 10638257) is phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate.
What is the SMILES notation for phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate?
The canonical SMILES for phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate is CC(Cl)(C(=O)Oc1ccccc1)C(C)(O)c1ccccc1.
What is the InChIKey of phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate?
The InChIKey is RWSNGCOAVIVOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-16(18,15(19)21-14-11-7-4-8-12-14)17(2,20)13-9-5-3-6-10-13/h3-12,20H,1-2H3.
What are the key properties of phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate?
phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate has a molecular weight of 304.77 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate is sourced from PubChem (CID 10638257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).