2-cyano-2-phenyl-5-phenylmethoxypentanoic acid

C19H19NO3 — CID 150200116

IUPAC2-cyano-2-phenyl-5-phenylmethoxypentanoic acid
SMILESN#CC(CCCOCc1ccccc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C19H19NO3/c20-15-19(18(21)22,17-10-5-2-6-11-17)12-7-13-23-14-16-8-3-1-4-9-16/h1-6,8-11H,7,12-14H2,(H,21,22)
InChIKeyFPHDOSBSURFPEY-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.53
Rot. Bonds8

About 2-cyano-2-phenyl-5-phenylmethoxypentanoic acid

2-cyano-2-phenyl-5-phenylmethoxypentanoic acid (PubChem CID 150200116) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-cyano-2-phenyl-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name2-cyano-2-phenyl-5-phenylmethoxypentanoic acid
PubChem CID150200116
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name2-cyano-2-phenyl-5-phenylmethoxypentanoic acid
SMILESN#CC(CCCOCc1ccccc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C19H19NO3/c20-15-19(18(21)22,17-10-5-2-6-11-17)12-7-13-23-14-16-8-3-1-4-9-16/h1-6,8-11H,7,12-14H2,(H,21,22)
InChIKeyFPHDOSBSURFPEY-UHFFFAOYSA-N
XLogP3.53
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-chloro-5-phenylmethoxypentanoic acid
CID 70458107
2-bromo-2-chloro-6-phenylmethoxyhexanoic acid
CID 70458473
2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile
CID 130537416
3-oxo-6-phenylmethoxyhexanenitrile
CID 14769837
acetic acid;butoxymethylbenzene
CID 139463153
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
3-(3-phenylmethoxypropoxy)propanenitrile
CID 170395256
2-oxo-2-(3-phenylmethoxypropoxy)acetic acid
CID 90995825
4-(2-phenylethoxymethyl)benzoic acid
CID 28994595
2-methyl-6-phenylmethoxyhexan-2-ol
CID 130681536
methyl 2-cyano-5-phenylmethoxypentanoate
CID 102226859
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-phenyl-5-phenylmethoxypentanoic acid?
The IUPAC name of 2-cyano-2-phenyl-5-phenylmethoxypentanoic acid (CID 150200116) is 2-cyano-2-phenyl-5-phenylmethoxypentanoic acid.
What is the SMILES notation for 2-cyano-2-phenyl-5-phenylmethoxypentanoic acid?
The canonical SMILES for 2-cyano-2-phenyl-5-phenylmethoxypentanoic acid is N#CC(CCCOCc1ccccc1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-cyano-2-phenyl-5-phenylmethoxypentanoic acid?
The InChIKey is FPHDOSBSURFPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c20-15-19(18(21)22,17-10-5-2-6-11-17)12-7-13-23-14-16-8-3-1-4-9-16/h1-6,8-11H,7,12-14H2,(H,21,22).
What are the key properties of 2-cyano-2-phenyl-5-phenylmethoxypentanoic acid?
2-cyano-2-phenyl-5-phenylmethoxypentanoic acid has a molecular weight of 309.37 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-phenyl-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 150200116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).