propan-2-yl 4-(4-bromophenoxy)-2,3-dimethylbutanoate

C15H21BrO3 — CID 146594299

IUPACpropan-2-yl 4-(4-bromophenoxy)-2,3-dimethylbutanoate
SMILESCC(C)OC(=O)C(C)C(C)COc1ccc(Br)cc1
InChIInChI=1S/C15H21BrO3/c1-10(2)19-15(17)12(4)11(3)9-18-14-7-5-13(16)6-8-14/h5-8,10-12H,9H2,1-4H3
InChIKeyZNPNXAJBVJTFGK-UHFFFAOYSA-N
MW329.23 g/mol
LogP4.05
Rot. Bonds6

About propan-2-yl 4-(4-bromophenoxy)-2,3-dimethylbutanoate

propan-2-yl 4-(4-bromophenoxy)-2,3-dimethylbutanoate (PubChem CID 146594299) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is propan-2-yl 4-(4-bromophenoxy)-2,3-dimethylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-bromophenoxy)-2,3-dimethylbutanoate
PubChem CID146594299
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Namepropan-2-yl 4-(4-bromophenoxy)-2,3-dimethylbutanoate
SMILESCC(C)OC(=O)C(C)C(C)COc1ccc(Br)cc1
InChIInChI=1S/C15H21BrO3/c1-10(2)19-15(17)12(4)11(3)9-18-14-7-5-13(16)6-8-14/h5-8,10-12H,9H2,1-4H3
InChIKeyZNPNXAJBVJTFGK-UHFFFAOYSA-N
XLogP4.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-5-(4-bromophenoxy)-4-methylpentanamide
CID 167532767
2-amino-3-(4-bromophenoxy)propanoic acid
CID 65443957
methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate
CID 146593964
2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium
CID 8842327
propan-2-yl 2-amino-3-phenoxypropanoate
CID 123209648
methyl 4-[4-(4-chlorobenzoyl)phenoxy]-2,3-dimethylbutanoate
CID 146594268
[(2S)-1-amino-1-oxopropan-2-yl]-[2-(4-bromophenoxy)ethyl]-methylazanium
CID 8842341
(2R)-1-(4-bromophenoxy)-N-methylpropan-2-amine
CID 161260305
methyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
CID 60910249
3-(4-bromophenoxy)-N-(2-methylpropoxy)propanamide
CID 115409803
propan-2-yl 4-[(4-bromobenzoyl)oxymethyl]benzoate
CID 1305384
ethyl 3-(4-bromophenoxy)-2-methylbutanoate
CID 146594180

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-bromophenoxy)-2,3-dimethylbutanoate?
The IUPAC name of propan-2-yl 4-(4-bromophenoxy)-2,3-dimethylbutanoate (CID 146594299) is propan-2-yl 4-(4-bromophenoxy)-2,3-dimethylbutanoate.
What is the SMILES notation for propan-2-yl 4-(4-bromophenoxy)-2,3-dimethylbutanoate?
The canonical SMILES for propan-2-yl 4-(4-bromophenoxy)-2,3-dimethylbutanoate is CC(C)OC(=O)C(C)C(C)COc1ccc(Br)cc1.
What is the InChIKey of propan-2-yl 4-(4-bromophenoxy)-2,3-dimethylbutanoate?
The InChIKey is ZNPNXAJBVJTFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-10(2)19-15(17)12(4)11(3)9-18-14-7-5-13(16)6-8-14/h5-8,10-12H,9H2,1-4H3.
What are the key properties of propan-2-yl 4-(4-bromophenoxy)-2,3-dimethylbutanoate?
propan-2-yl 4-(4-bromophenoxy)-2,3-dimethylbutanoate has a molecular weight of 329.23 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-bromophenoxy)-2,3-dimethylbutanoate is sourced from PubChem (CID 146594299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).