(4-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate

C17H17FO3 — CID 891244

IUPAC(4-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate
SMILESCc1ccc(O[C@@H](C)C(=O)Oc2ccc(F)cc2)cc1C
InChIInChI=1S/C17H17FO3/c1-11-4-7-16(10-12(11)2)20-13(3)17(19)21-15-8-5-14(18)6-9-15/h4-10,13H,1-3H3/t13-/m0/s1
InChIKeyIIVTYSVOKVRFDV-ZDUSSCGKSA-N
MW288.32 g/mol
LogP3.82
Rot. Bonds4

About (4-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate

(4-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate (PubChem CID 891244) has the molecular formula C17H17FO3 and a molecular weight of 288.32 g/mol. Its IUPAC name is (4-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate.

Molecular Properties

Compound Name(4-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate
PubChem CID891244
Molecular FormulaC17H17FO3
Molecular Weight288.32 g/mol
Exact Mass288.12
IUPAC Name(4-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate
SMILESCc1ccc(O[C@@H](C)C(=O)Oc2ccc(F)cc2)cc1C
InChIInChI=1S/C17H17FO3/c1-11-4-7-16(10-12(11)2)20-13(3)17(19)21-15-8-5-14(18)6-9-15/h4-10,13H,1-3H3/t13-/m0/s1
InChIKeyIIVTYSVOKVRFDV-ZDUSSCGKSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate
CID 889898
2-(3,4-dimethylphenoxy)-1-(4-fluorophenyl)propan-1-one
CID 43412325
1-(3,4-dimethylphenyl)-2-(4-fluorophenoxy)propan-1-one
CID 43413219
(4-fluorophenyl) 2-(2-fluorophenoxy)propanoate
CID 3324699
2-(3,4-dimethylphenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 43412320
(2S)-N-(4,5-dimethoxy-2-methylphenyl)-2-(4-fluorophenoxy)propanamide
CID 7751068
(2R)-2-(3,4-dimethylphenoxy)propanoyl chloride
CID 51663756
2-(3,4-dimethylphenoxy)propanoate
CID 4744716
(2S)-N-(5-fluoro-2-methylphenyl)-2-(4-fluorophenoxy)propanamide
CID 9097735
methyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate
CID 2900157
(4-acetamidophenyl) 2-(3-fluorophenoxy)propanoate
CID 47024197
1-(4-chlorophenyl)-2-(3,4-dimethylphenoxy)propan-1-one
CID 43412314

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate?
The IUPAC name of (4-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate (CID 891244) is (4-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate.
What is the SMILES notation for (4-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate?
The canonical SMILES for (4-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate is Cc1ccc(O[C@@H](C)C(=O)Oc2ccc(F)cc2)cc1C.
What is the InChIKey of (4-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate?
The InChIKey is IIVTYSVOKVRFDV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17FO3/c1-11-4-7-16(10-12(11)2)20-13(3)17(19)21-15-8-5-14(18)6-9-15/h4-10,13H,1-3H3/t13-/m0/s1.
What are the key properties of (4-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate?
(4-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate has a molecular weight of 288.32 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate is sourced from PubChem (CID 891244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).