ethyl 2-[[3-[1,1-difluoro-2-(6-phenylmethoxyhexoxy)ethyl]phenyl]carbamoylamino]acetate

C26H34F2N2O5 — CID 67246087

IUPACethyl 2-[[3-[1,1-difluoro-2-(6-phenylmethoxyhexoxy)ethyl]phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1cccc(C(F)(F)COCCCCCCOCc2ccccc2)c1
InChIInChI=1S/C26H34F2N2O5/c1-2-35-24(31)18-29-25(32)30-23-14-10-13-22(17-23)26(27,28)20-34-16-9-4-3-8-15-33-19-21-11-6-5-7-12-21/h5-7,10-14,17H,2-4,8-9,15-16,18-20H2,1H3,(H2,29,30,32)
InChIKeyNCMKJFRRRRKVEX-UHFFFAOYSA-N
MW492.56 g/mol
LogP5.26
Rot. Bonds16

About ethyl 2-[[3-[1,1-difluoro-2-(6-phenylmethoxyhexoxy)ethyl]phenyl]carbamoylamino]acetate

ethyl 2-[[3-[1,1-difluoro-2-(6-phenylmethoxyhexoxy)ethyl]phenyl]carbamoylamino]acetate (PubChem CID 67246087) has the molecular formula C26H34F2N2O5 and a molecular weight of 492.56 g/mol. Its IUPAC name is ethyl 2-[[3-[1,1-difluoro-2-(6-phenylmethoxyhexoxy)ethyl]phenyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[1,1-difluoro-2-(6-phenylmethoxyhexoxy)ethyl]phenyl]carbamoylamino]acetate
PubChem CID67246087
Molecular FormulaC26H34F2N2O5
Molecular Weight492.56 g/mol
Exact Mass492.24
IUPAC Nameethyl 2-[[3-[1,1-difluoro-2-(6-phenylmethoxyhexoxy)ethyl]phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1cccc(C(F)(F)COCCCCCCOCc2ccccc2)c1
InChIInChI=1S/C26H34F2N2O5/c1-2-35-24(31)18-29-25(32)30-23-14-10-13-22(17-23)26(27,28)20-34-16-9-4-3-8-15-33-19-21-11-6-5-7-12-21/h5-7,10-14,17H,2-4,8-9,15-16,18-20H2,1H3,(H2,29,30,32)
InChIKeyNCMKJFRRRRKVEX-UHFFFAOYSA-N
XLogP5.26
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 2-[[3-[1,1-difluoro-2-(6-phenylmethoxyhexoxy)ethyl]phenyl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[3-[1,1-difluoro-2-(6-phenylmethoxyhexoxy)ethyl]phenyl]carbamoylamino]acetate (CID 67246087) is ethyl 2-[[3-[1,1-difluoro-2-(6-phenylmethoxyhexoxy)ethyl]phenyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-[1,1-difluoro-2-(6-phenylmethoxyhexoxy)ethyl]phenyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[3-[1,1-difluoro-2-(6-phenylmethoxyhexoxy)ethyl]phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1cccc(C(F)(F)COCCCCCCOCc2ccccc2)c1.
What is the InChIKey of ethyl 2-[[3-[1,1-difluoro-2-(6-phenylmethoxyhexoxy)ethyl]phenyl]carbamoylamino]acetate?
The InChIKey is NCMKJFRRRRKVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N2O5/c1-2-35-24(31)18-29-25(32)30-23-14-10-13-22(17-23)26(27,28)20-34-16-9-4-3-8-15-33-19-21-11-6-5-7-12-21/h5-7,10-14,17H,2-4,8-9,15-16,18-20H2,1H3,(H2,29,30,32).
What are the key properties of ethyl 2-[[3-[1,1-difluoro-2-(6-phenylmethoxyhexoxy)ethyl]phenyl]carbamoylamino]acetate?
ethyl 2-[[3-[1,1-difluoro-2-(6-phenylmethoxyhexoxy)ethyl]phenyl]carbamoylamino]acetate has a molecular weight of 492.56 g/mol, XLogP of 5.26, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[1,1-difluoro-2-(6-phenylmethoxyhexoxy)ethyl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 67246087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).