5-[4-bromo-5-[1-[3-bromo-6-(4-carboxy-4-methylpentoxy)-2,4-dimethylphenyl]propan-2-yl]-2-[3-[3-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]propyl]phenoxy]-2,2-dimethylpentanoic acid

C48H65Br2FO9 — CID 146408868

IUPAC5-[4-bromo-5-[1-[3-bromo-6-(4-carboxy-4-methylpentoxy)-2,4-dimethylphenyl]propan-2-yl]-2-[3-[3-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]propyl]phenoxy]-2,2-dimethylpentanoic acid
SMILESCc1cc(OCCCC(C)(C)C(=O)O)c(CC(C)c2cc(OCCCC(C)(C)C(=O)O)c(CCCc3cc(F)c(C)c(OCCCC(C)(C)C(=O)O)c3)cc2Br)c(C)c1Br
InChIInChI=1S/C48H65Br2FO9/c1-29(23-36-31(3)42(50)30(2)24-41(36)60-22-14-19-48(9,10)45(56)57)35-28-40(59-21-13-18-47(7,8)44(54)55)34(27-37(35)49)16-11-15-33-25-38(51)32(4)39(26-33)58-20-12-17-46(5,6)43(52)53/h24-29H,11-23H2,1-10H3,(H,52,53)(H,54,55)(H,56,57)
InChIKeyACRIPGSPOKYFMP-UHFFFAOYSA-N
MW964.84 g/mol
LogP12.61
Rot. Bonds25

About 5-[4-bromo-5-[1-[3-bromo-6-(4-carboxy-4-methylpentoxy)-2,4-dimethylphenyl]propan-2-yl]-2-[3-[3-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]propyl]phenoxy]-2,2-dimethylpentanoic acid

5-[4-bromo-5-[1-[3-bromo-6-(4-carboxy-4-methylpentoxy)-2,4-dimethylphenyl]propan-2-yl]-2-[3-[3-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]propyl]phenoxy]-2,2-dimethylpentanoic acid (PubChem CID 146408868) has the molecular formula C48H65Br2FO9 and a molecular weight of 964.84 g/mol. Its IUPAC name is 5-[4-bromo-5-[1-[3-bromo-6-(4-carboxy-4-methylpentoxy)-2,4-dimethylphenyl]propan-2-yl]-2-[3-[3-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]propyl]phenoxy]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[4-bromo-5-[1-[3-bromo-6-(4-carboxy-4-methylpentoxy)-2,4-dimethylphenyl]propan-2-yl]-2-[3-[3-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]propyl]phenoxy]-2,2-dimethylpentanoic acid
PubChem CID146408868
Molecular FormulaC48H65Br2FO9
Molecular Weight964.84 g/mol
Exact Mass962.30
IUPAC Name5-[4-bromo-5-[1-[3-bromo-6-(4-carboxy-4-methylpentoxy)-2,4-dimethylphenyl]propan-2-yl]-2-[3-[3-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]propyl]phenoxy]-2,2-dimethylpentanoic acid
SMILESCc1cc(OCCCC(C)(C)C(=O)O)c(CC(C)c2cc(OCCCC(C)(C)C(=O)O)c(CCCc3cc(F)c(C)c(OCCCC(C)(C)C(=O)O)c3)cc2Br)c(C)c1Br
InChIInChI=1S/C48H65Br2FO9/c1-29(23-36-31(3)42(50)30(2)24-41(36)60-22-14-19-48(9,10)45(56)57)35-28-40(59-21-13-18-47(7,8)44(54)55)34(27-37(35)49)16-11-15-33-25-38(51)32(4)39(26-33)58-20-12-17-46(5,6)43(52)53/h24-29H,11-23H2,1-10H3,(H,52,53)(H,54,55)(H,56,57)
InChIKeyACRIPGSPOKYFMP-UHFFFAOYSA-N
XLogP12.61
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.84
LogP ≤ 512.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-bromo-5-[1-[3-bromo-6-(4-carboxy-4-methylpentoxy)-2,4-dimethylphenyl]propan-2-yl]-2-[3-[3-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]propyl]phenoxy]-2,2-dimethylpentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-5-[1-[3-bromo-6-(4-carboxy-4-methylpentoxy)-2,4-dimethylphenyl]propan-2-yl]-2-[3-[3-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]propyl]phenoxy]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[4-bromo-5-[1-[3-bromo-6-(4-carboxy-4-methylpentoxy)-2,4-dimethylphenyl]propan-2-yl]-2-[3-[3-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]propyl]phenoxy]-2,2-dimethylpentanoic acid (CID 146408868) is 5-[4-bromo-5-[1-[3-bromo-6-(4-carboxy-4-methylpentoxy)-2,4-dimethylphenyl]propan-2-yl]-2-[3-[3-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]propyl]phenoxy]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[4-bromo-5-[1-[3-bromo-6-(4-carboxy-4-methylpentoxy)-2,4-dimethylphenyl]propan-2-yl]-2-[3-[3-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]propyl]phenoxy]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[4-bromo-5-[1-[3-bromo-6-(4-carboxy-4-methylpentoxy)-2,4-dimethylphenyl]propan-2-yl]-2-[3-[3-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]propyl]phenoxy]-2,2-dimethylpentanoic acid is Cc1cc(OCCCC(C)(C)C(=O)O)c(CC(C)c2cc(OCCCC(C)(C)C(=O)O)c(CCCc3cc(F)c(C)c(OCCCC(C)(C)C(=O)O)c3)cc2Br)c(C)c1Br.
What is the InChIKey of 5-[4-bromo-5-[1-[3-bromo-6-(4-carboxy-4-methylpentoxy)-2,4-dimethylphenyl]propan-2-yl]-2-[3-[3-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]propyl]phenoxy]-2,2-dimethylpentanoic acid?
The InChIKey is ACRIPGSPOKYFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H65Br2FO9/c1-29(23-36-31(3)42(50)30(2)24-41(36)60-22-14-19-48(9,10)45(56)57)35-28-40(59-21-13-18-47(7,8)44(54)55)34(27-37(35)49)16-11-15-33-25-38(51)32(4)39(26-33)58-20-12-17-46(5,6)43(52)53/h24-29H,11-23H2,1-10H3,(H,52,53)(H,54,55)(H,56,57).
What are the key properties of 5-[4-bromo-5-[1-[3-bromo-6-(4-carboxy-4-methylpentoxy)-2,4-dimethylphenyl]propan-2-yl]-2-[3-[3-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]propyl]phenoxy]-2,2-dimethylpentanoic acid?
5-[4-bromo-5-[1-[3-bromo-6-(4-carboxy-4-methylpentoxy)-2,4-dimethylphenyl]propan-2-yl]-2-[3-[3-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]propyl]phenoxy]-2,2-dimethylpentanoic acid has a molecular weight of 964.84 g/mol, XLogP of 12.61, 25 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-5-[1-[3-bromo-6-(4-carboxy-4-methylpentoxy)-2,4-dimethylphenyl]propan-2-yl]-2-[3-[3-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]propyl]phenoxy]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 146408868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).