2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C29H42FNO7 — CID 138695566

IUPAC2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(OCCOCCOCCOCCOC(C)C(F)CN(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIInChI=1S/C29H42FNO7/c1-24(37-19-17-35-15-13-34-14-16-36-18-20-38-25(2)29(32)33)28(30)23-31(21-26-9-5-3-6-10-26)22-27-11-7-4-8-12-27/h3-12,24-25,28H,13-23H2,1-2H3,(H,32,33)
InChIKeyRPHDMYLZWKCXSE-UHFFFAOYSA-N
MW535.65 g/mol
LogP3.97
Rot. Bonds22

About 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 138695566) has the molecular formula C29H42FNO7 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID138695566
Molecular FormulaC29H42FNO7
Molecular Weight535.65 g/mol
Exact Mass535.29
IUPAC Name2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(OCCOCCOCCOCCOC(C)C(F)CN(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIInChI=1S/C29H42FNO7/c1-24(37-19-17-35-15-13-34-14-16-36-18-20-38-25(2)29(32)33)28(30)23-31(21-26-9-5-3-6-10-26)22-27-11-7-4-8-12-27/h3-12,24-25,28H,13-23H2,1-2H3,(H,32,33)
InChIKeyRPHDMYLZWKCXSE-UHFFFAOYSA-N
XLogP3.97
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-Benzylmorpholine-2-carboxylic acid
CID 2776353
Benzyl-(2-fluoro-benzyl)-methyl-amine
CID 654983
(S)-4-Benzylmorpholine-2-carboxylic acid
CID 736504
4-Benzylmorpholine-2-carboxylic acid hydrochloride
CID 2776352
Ethyl 3-(dibenzylamino)-2,2-difluoropropanoate
CID 11256065
6,12-Dibenzyl-5,13-dioxo-3,9,15-trioxa-6,12-diazaheptadecane-1,17-dioic acid
CID 379471
3-[(2,4-Difluorobenzyl)(2-methoxyethyl)amino]-2-hydroxypropyl butyrate
CID 24713208
3-{Benzyl[(4-fluorophenyl)methyl]amino}-2-hydroxypropyl butanoate
CID 46007649
Ethyl 1-[(2,3-difluorophenyl)methyl]-4-hydroxypiperidine-4-carboxylate
CID 71866250
[3-(2,2-Dimethylpropanoyloxy)-2-hydroxypropyl]-[(4-fluorophenyl)methyl]carbamic acid
CID 53945294
Ethyl 3-(dibenzylamino)-2-fluoropropanoate
CID 58020801
(2S)-3-(dibenzylamino)-2-fluoro-2-methylpropanoic acid
CID 69649098

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 138695566) is 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CC(OCCOCCOCCOCCOC(C)C(F)CN(Cc1ccccc1)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is RPHDMYLZWKCXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FNO7/c1-24(37-19-17-35-15-13-34-14-16-36-18-20-38-25(2)29(32)33)28(30)23-31(21-26-9-5-3-6-10-26)22-27-11-7-4-8-12-27/h3-12,24-25,28H,13-23H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 535.65 g/mol, XLogP of 3.97, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 138695566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).