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

C17H17BrO3 — CID 889898

IUPAC(4-bromophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate
SMILESCc1ccc(O[C@@H](C)C(=O)Oc2ccc(Br)cc2)cc1C
InChIInChI=1S/C17H17BrO3/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
InChIKeyAFTPWCAERXNCTN-ZDUSSCGKSA-N
MW349.22 g/mol
LogP4.44
Rot. Bonds4

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

(4-bromophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate (PubChem CID 889898) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is (4-bromophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate.

Molecular Properties

Compound Name(4-bromophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate
PubChem CID889898
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name(4-bromophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate
SMILESCc1ccc(O[C@@H](C)C(=O)Oc2ccc(Br)cc2)cc1C
InChIInChI=1S/C17H17BrO3/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
InChIKeyAFTPWCAERXNCTN-ZDUSSCGKSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.44
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-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate
CID 891244
(2R)-2-(3,4-dimethylphenoxy)propanoyl chloride
CID 51663756
2-(3,4-dimethylphenoxy)propanoate
CID 4744716
N-[(E)-(4-bromophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)propanamide
CID 17169215
(2R)-2-(4-bromophenoxy)propanamide
CID 974910
methyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate
CID 2900157
2-(3,4-dimethylphenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 43412320
(2S)-2-(4-bromophenoxy)-N-(2,5-dimethylphenyl)propanamide
CID 7376118
2-(4-bromo-3-methylphenoxy)propanamide
CID 81302434
ethyl (2S)-2-(6-bromonaphthalen-2-yl)oxypropanoate
CID 57054525
(2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 9172441
4-(4-bromophenoxy)-1,2-dimethylbenzene
CID 169336658

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate?
The IUPAC name of (4-bromophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate (CID 889898) is (4-bromophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate.
What is the SMILES notation for (4-bromophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate?
The canonical SMILES for (4-bromophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate is Cc1ccc(O[C@@H](C)C(=O)Oc2ccc(Br)cc2)cc1C.
What is the InChIKey of (4-bromophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate?
The InChIKey is AFTPWCAERXNCTN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17BrO3/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-bromophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate?
(4-bromophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate has a molecular weight of 349.22 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate is sourced from PubChem (CID 889898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).