(1,1,1-trichloro-3-methylbut-2-en-2-yl) (2S)-2-chloro-2-phenylbutanoate

C15H16Cl4O2 — CID 102049621

IUPAC(1,1,1-trichloro-3-methylbut-2-en-2-yl) (2S)-2-chloro-2-phenylbutanoate
SMILESCC[C@@](Cl)(C(=O)OC(=C(C)C)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C15H16Cl4O2/c1-4-14(16,11-8-6-5-7-9-11)13(20)21-12(10(2)3)15(17,18)19/h5-9H,4H2,1-3H3/t14-/m0/s1
InChIKeyJFWJEYTVFNICJV-AWEZNQCLSA-N
MW370.10 g/mol
LogP5.74
Rot. Bonds4

About (1,1,1-trichloro-3-methylbut-2-en-2-yl) (2S)-2-chloro-2-phenylbutanoate

(1,1,1-trichloro-3-methylbut-2-en-2-yl) (2S)-2-chloro-2-phenylbutanoate (PubChem CID 102049621) has the molecular formula C15H16Cl4O2 and a molecular weight of 370.10 g/mol. Its IUPAC name is (1,1,1-trichloro-3-methylbut-2-en-2-yl) (2S)-2-chloro-2-phenylbutanoate.

Molecular Properties

Compound Name(1,1,1-trichloro-3-methylbut-2-en-2-yl) (2S)-2-chloro-2-phenylbutanoate
PubChem CID102049621
Molecular FormulaC15H16Cl4O2
Molecular Weight370.10 g/mol
Exact Mass367.99
IUPAC Name(1,1,1-trichloro-3-methylbut-2-en-2-yl) (2S)-2-chloro-2-phenylbutanoate
SMILESCC[C@@](Cl)(C(=O)OC(=C(C)C)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C15H16Cl4O2/c1-4-14(16,11-8-6-5-7-9-11)13(20)21-12(10(2)3)15(17,18)19/h5-9H,4H2,1-3H3/t14-/m0/s1
InChIKeyJFWJEYTVFNICJV-AWEZNQCLSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.10
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-2-phenylbutanoyl chloride
CID 174602040
N-[(3S)-2-oxo-3-phenylpentan-3-yl]acetamide
CID 102237864
2,2-diphenylpentan-3-one
CID 70793023
1,1-dihydroxy-1-phenylbutan-2-one
CID 162740160
4-chloro-4-phenyloctadecan-3-one
CID 70425101
2-phenylbutan-2-yl ethaneperoxoate
CID 167293135
4-ethyl-4-phenylhexan-3-one
CID 63083231
nitro 2-bromo-2-phenylbutanoate
CID 18950606
1-chloro-1,1,3,3-tetraphenylpentan-2-one
CID 172999770
N-[(2R)-2-phenylbutan-2-yl]acetamide
CID 101079586
methyl 2-methyl-2-phenylbutanoate
CID 562613
ethyl 2-acetyl-4-oxo-2-phenylpentanoate
CID 68562528

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-3-methylbut-2-en-2-yl) (2S)-2-chloro-2-phenylbutanoate?
The IUPAC name of (1,1,1-trichloro-3-methylbut-2-en-2-yl) (2S)-2-chloro-2-phenylbutanoate (CID 102049621) is (1,1,1-trichloro-3-methylbut-2-en-2-yl) (2S)-2-chloro-2-phenylbutanoate.
What is the SMILES notation for (1,1,1-trichloro-3-methylbut-2-en-2-yl) (2S)-2-chloro-2-phenylbutanoate?
The canonical SMILES for (1,1,1-trichloro-3-methylbut-2-en-2-yl) (2S)-2-chloro-2-phenylbutanoate is CC[C@@](Cl)(C(=O)OC(=C(C)C)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of (1,1,1-trichloro-3-methylbut-2-en-2-yl) (2S)-2-chloro-2-phenylbutanoate?
The InChIKey is JFWJEYTVFNICJV-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16Cl4O2/c1-4-14(16,11-8-6-5-7-9-11)13(20)21-12(10(2)3)15(17,18)19/h5-9H,4H2,1-3H3/t14-/m0/s1.
What are the key properties of (1,1,1-trichloro-3-methylbut-2-en-2-yl) (2S)-2-chloro-2-phenylbutanoate?
(1,1,1-trichloro-3-methylbut-2-en-2-yl) (2S)-2-chloro-2-phenylbutanoate has a molecular weight of 370.10 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-3-methylbut-2-en-2-yl) (2S)-2-chloro-2-phenylbutanoate is sourced from PubChem (CID 102049621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).