methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate

C22H25BrF2O3 — CID 171076715

IUPACmethyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate
SMILESCOC(=O)C(C)(CCC(F)(F)CCOCc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C22H25BrF2O3/c1-21(20(26)27-2,18-9-6-10-19(23)15-18)11-12-22(24,25)13-14-28-16-17-7-4-3-5-8-17/h3-10,15H,11-14,16H2,1-2H3
InChIKeyJNAUWINLQMNDOJ-UHFFFAOYSA-N
MW455.34 g/mol
LogP5.90
Rot. Bonds10

About methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate

methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate (PubChem CID 171076715) has the molecular formula C22H25BrF2O3 and a molecular weight of 455.34 g/mol. Its IUPAC name is methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate.

Molecular Properties

Compound Namemethyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate
PubChem CID171076715
Molecular FormulaC22H25BrF2O3
Molecular Weight455.34 g/mol
Exact Mass454.10
IUPAC Namemethyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate
SMILESCOC(=O)C(C)(CCC(F)(F)CCOCc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C22H25BrF2O3/c1-21(20(26)27-2,18-9-6-10-19(23)15-18)11-12-22(24,25)13-14-28-16-17-7-4-3-5-8-17/h3-10,15H,11-14,16H2,1-2H3
InChIKeyJNAUWINLQMNDOJ-UHFFFAOYSA-N
XLogP5.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.34
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
CID 158531044
methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124
methyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate
CID 171078312
methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate
CID 125050386
methyl (2R)-2-(3-methoxyphenyl)-2-methyl-3-phenylmethoxypropanoate
CID 11130824
benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate
CID 58641875
2-(3,3-difluoro-5-phenylmethoxypentoxy)ethanol
CID 138693605
methyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate
CID 171079543
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
2-(3-bromophenyl)-2-(2-fluoroanilino)propanoic acid
CID 60994863
methyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate
CID 102502760
ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate
CID 138693919

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate?
The IUPAC name of methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate (CID 171076715) is methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate.
What is the SMILES notation for methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate?
The canonical SMILES for methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate is COC(=O)C(C)(CCC(F)(F)CCOCc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate?
The InChIKey is JNAUWINLQMNDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrF2O3/c1-21(20(26)27-2,18-9-6-10-19(23)15-18)11-12-22(24,25)13-14-28-16-17-7-4-3-5-8-17/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate?
methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate has a molecular weight of 455.34 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate is sourced from PubChem (CID 171076715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).