5-[5-[5-bromo-2-(4-carboxy-4-methylpentoxy)-4-[2-[2-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]ethyl]phenyl]-4-chloro-2-methylphenoxy]-2,2-dimethylpentanoic acid

C43H55BrClFO9 — CID 146408871

IUPAC5-[5-[5-bromo-2-(4-carboxy-4-methylpentoxy)-4-[2-[2-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]ethyl]phenyl]-4-chloro-2-methylphenoxy]-2,2-dimethylpentanoic acid
SMILESCc1cc(OCCCC(C)(C)C(=O)O)c(CCc2cc(OCCCC(C)(C)C(=O)O)c(-c3cc(OCCCC(C)(C)C(=O)O)c(C)cc3Cl)cc2Br)cc1F
InChIInChI=1S/C43H55BrClFO9/c1-26-21-36(54-18-10-15-42(5,6)39(49)50)29(22-34(26)46)13-12-28-23-37(55-19-11-16-43(7,8)40(51)52)31(24-32(28)44)30-25-35(27(2)20-33(30)45)53-17-9-14-41(3,4)38(47)48/h20-25H,9-19H2,1-8H3,(H,47,48)(H,49,50)(H,51,52)
InChIKeyLWSTVQTTZSBVNP-UHFFFAOYSA-N
MW850.26 g/mol
LogP11.12
Rot. Bonds22

About 5-[5-[5-bromo-2-(4-carboxy-4-methylpentoxy)-4-[2-[2-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]ethyl]phenyl]-4-chloro-2-methylphenoxy]-2,2-dimethylpentanoic acid

5-[5-[5-bromo-2-(4-carboxy-4-methylpentoxy)-4-[2-[2-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]ethyl]phenyl]-4-chloro-2-methylphenoxy]-2,2-dimethylpentanoic acid (PubChem CID 146408871) has the molecular formula C43H55BrClFO9 and a molecular weight of 850.26 g/mol. Its IUPAC name is 5-[5-[5-bromo-2-(4-carboxy-4-methylpentoxy)-4-[2-[2-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]ethyl]phenyl]-4-chloro-2-methylphenoxy]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[5-[5-bromo-2-(4-carboxy-4-methylpentoxy)-4-[2-[2-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]ethyl]phenyl]-4-chloro-2-methylphenoxy]-2,2-dimethylpentanoic acid
PubChem CID146408871
Molecular FormulaC43H55BrClFO9
Molecular Weight850.26 g/mol
Exact Mass848.27
IUPAC Name5-[5-[5-bromo-2-(4-carboxy-4-methylpentoxy)-4-[2-[2-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]ethyl]phenyl]-4-chloro-2-methylphenoxy]-2,2-dimethylpentanoic acid
SMILESCc1cc(OCCCC(C)(C)C(=O)O)c(CCc2cc(OCCCC(C)(C)C(=O)O)c(-c3cc(OCCCC(C)(C)C(=O)O)c(C)cc3Cl)cc2Br)cc1F
InChIInChI=1S/C43H55BrClFO9/c1-26-21-36(54-18-10-15-42(5,6)39(49)50)29(22-34(26)46)13-12-28-23-37(55-19-11-16-43(7,8)40(51)52)31(24-32(28)44)30-25-35(27(2)20-33(30)45)53-17-9-14-41(3,4)38(47)48/h20-25H,9-19H2,1-8H3,(H,47,48)(H,49,50)(H,51,52)
InChIKeyLWSTVQTTZSBVNP-UHFFFAOYSA-N
XLogP11.12
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.26
LogP ≤ 511.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-bromo-2-(4-carboxy-4-methylpentoxy)-4-[2-[2-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]ethyl]phenyl]-4-chloro-2-methylphenoxy]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[5-[5-bromo-2-(4-carboxy-4-methylpentoxy)-4-[2-[2-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]ethyl]phenyl]-4-chloro-2-methylphenoxy]-2,2-dimethylpentanoic acid (CID 146408871) is 5-[5-[5-bromo-2-(4-carboxy-4-methylpentoxy)-4-[2-[2-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]ethyl]phenyl]-4-chloro-2-methylphenoxy]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[5-[5-bromo-2-(4-carboxy-4-methylpentoxy)-4-[2-[2-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]ethyl]phenyl]-4-chloro-2-methylphenoxy]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[5-[5-bromo-2-(4-carboxy-4-methylpentoxy)-4-[2-[2-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]ethyl]phenyl]-4-chloro-2-methylphenoxy]-2,2-dimethylpentanoic acid is Cc1cc(OCCCC(C)(C)C(=O)O)c(CCc2cc(OCCCC(C)(C)C(=O)O)c(-c3cc(OCCCC(C)(C)C(=O)O)c(C)cc3Cl)cc2Br)cc1F.
What is the InChIKey of 5-[5-[5-bromo-2-(4-carboxy-4-methylpentoxy)-4-[2-[2-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]ethyl]phenyl]-4-chloro-2-methylphenoxy]-2,2-dimethylpentanoic acid?
The InChIKey is LWSTVQTTZSBVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55BrClFO9/c1-26-21-36(54-18-10-15-42(5,6)39(49)50)29(22-34(26)46)13-12-28-23-37(55-19-11-16-43(7,8)40(51)52)31(24-32(28)44)30-25-35(27(2)20-33(30)45)53-17-9-14-41(3,4)38(47)48/h20-25H,9-19H2,1-8H3,(H,47,48)(H,49,50)(H,51,52).
What are the key properties of 5-[5-[5-bromo-2-(4-carboxy-4-methylpentoxy)-4-[2-[2-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]ethyl]phenyl]-4-chloro-2-methylphenoxy]-2,2-dimethylpentanoic acid?
5-[5-[5-bromo-2-(4-carboxy-4-methylpentoxy)-4-[2-[2-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]ethyl]phenyl]-4-chloro-2-methylphenoxy]-2,2-dimethylpentanoic acid has a molecular weight of 850.26 g/mol, XLogP of 11.12, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-bromo-2-(4-carboxy-4-methylpentoxy)-4-[2-[2-(4-carboxy-4-methylpentoxy)-5-fluoro-4-methylphenyl]ethyl]phenyl]-4-chloro-2-methylphenoxy]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 146408871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).