2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C25H31BrO4 — CID 138649396

IUPAC2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CC[C@H](C)[C@@H](C)C(=O)c2ccc(Br)cc2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C25H31BrO4/c1-15(18(4)22(27)20-9-11-21(26)12-10-20)7-8-19-13-16(2)23(17(3)14-19)30-25(5,6)24(28)29/h9-15,18H,7-8H2,1-6H3,(H,28,29)/t15-,18+/m0/s1
InChIKeyDUOUQMSSNSDBBN-MAUKXSAKSA-N
MW475.42 g/mol
LogP6.40
Rot. Bonds9

About 2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 138649396) has the molecular formula C25H31BrO4 and a molecular weight of 475.42 g/mol. Its IUPAC name is 2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID138649396
Molecular FormulaC25H31BrO4
Molecular Weight475.42 g/mol
Exact Mass474.14
IUPAC Name2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CC[C@H](C)[C@@H](C)C(=O)c2ccc(Br)cc2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C25H31BrO4/c1-15(18(4)22(27)20-9-11-21(26)12-10-20)7-8-19-13-16(2)23(17(3)14-19)30-25(5,6)24(28)29/h9-15,18H,7-8H2,1-6H3,(H,28,29)/t15-,18+/m0/s1
InChIKeyDUOUQMSSNSDBBN-MAUKXSAKSA-N
XLogP6.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 138649197
2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 138649358
2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138649664
2-(4-ethyl-2,6-dimethylphenoxy)-2-methylpropanoic acid
CID 145439775
2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid
CID 24781285
ethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 138649355
1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one
CID 43800354
2-[2,6-dimethyl-4-[(2R,3R)-3-(4-methylsulfanylbenzoyl)pentan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138649147
2-[2,6-dimethyl-4-[3-methyl-4-(4-methylsulfanylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138648565
2-[2,6-dimethyl-4-[(2S,3R)-3-methyl-4-(4-methylsulfanylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138649140
2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-phenylmethoxypropyl]phenoxy]-2-methylpropanoic acid
CID 24780973
2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid
CID 138649224

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 138649396) is 2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is Cc1cc(CC[C@H](C)[C@@H](C)C(=O)c2ccc(Br)cc2)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is DUOUQMSSNSDBBN-MAUKXSAKSA-N. The full InChI is InChI=1S/C25H31BrO4/c1-15(18(4)22(27)20-9-11-21(26)12-10-20)7-8-19-13-16(2)23(17(3)14-19)30-25(5,6)24(28)29/h9-15,18H,7-8H2,1-6H3,(H,28,29)/t15-,18+/m0/s1.
What are the key properties of 2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 475.42 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 138649396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).