methyl 3-chloro-3-(4-phenylphenyl)butanoate

C17H17ClO2 — CID 54379979

IUPACmethyl 3-chloro-3-(4-phenylphenyl)butanoate
SMILESCOC(=O)CC(C)(Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H17ClO2/c1-17(18,12-16(19)20-2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyUZFPXYGZWBXPNF-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.37
Rot. Bonds4

About methyl 3-chloro-3-(4-phenylphenyl)butanoate

methyl 3-chloro-3-(4-phenylphenyl)butanoate (PubChem CID 54379979) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is methyl 3-chloro-3-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-chloro-3-(4-phenylphenyl)butanoate
PubChem CID54379979
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Namemethyl 3-chloro-3-(4-phenylphenyl)butanoate
SMILESCOC(=O)CC(C)(Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H17ClO2/c1-17(18,12-16(19)20-2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyUZFPXYGZWBXPNF-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-methyl-3-(4-phenylphenyl)butanoate
CID 66096402
1-(1,1-dichloroethyl)-4-phenylbenzene
CID 15702295
methyl 3-methyl-4-oxo-3-phenylbutanoate
CID 131854689
methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate
CID 57437539
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate
CID 98040440
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655
3-(ethylamino)-3-(4-phenylphenyl)butanoic acid
CID 65233928
methyl 3,3-bis(4-hydroxyphenyl)butanoate
CID 54082029
methyl 2-(2-hydroxy-5-phenylphenyl)acetate
CID 174533369
methyl 2-(2-phenylanilino)acetate
CID 28569437

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-3-(4-phenylphenyl)butanoate?
The IUPAC name of methyl 3-chloro-3-(4-phenylphenyl)butanoate (CID 54379979) is methyl 3-chloro-3-(4-phenylphenyl)butanoate.
What is the SMILES notation for methyl 3-chloro-3-(4-phenylphenyl)butanoate?
The canonical SMILES for methyl 3-chloro-3-(4-phenylphenyl)butanoate is COC(=O)CC(C)(Cl)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 3-chloro-3-(4-phenylphenyl)butanoate?
The InChIKey is UZFPXYGZWBXPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-17(18,12-16(19)20-2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3.
What are the key properties of methyl 3-chloro-3-(4-phenylphenyl)butanoate?
methyl 3-chloro-3-(4-phenylphenyl)butanoate has a molecular weight of 288.77 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-3-(4-phenylphenyl)butanoate is sourced from PubChem (CID 54379979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).