[7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate

C27H35F2N3O4 — CID 162608927

IUPAC[7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate
SMILESCCc1ccc(-c2cc3ccc(OCCCC(F)(F)CCCOC(=O)C(N)CN)cc3o2)c(CC)n1
InChIInChI=1S/C27H35F2N3O4/c1-3-19-8-10-21(23(4-2)32-19)25-15-18-7-9-20(16-24(18)36-25)34-13-5-11-27(28,29)12-6-14-35-26(33)22(31)17-30/h7-10,15-16,22H,3-6,11-14,17,30-31H2,1-2H3
InChIKeyOSODDDPMSWZOFW-UHFFFAOYSA-N
MW503.59 g/mol
LogP5.02
Rot. Bonds14

About [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate

[7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate (PubChem CID 162608927) has the molecular formula C27H35F2N3O4 and a molecular weight of 503.59 g/mol. Its IUPAC name is [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate.

Molecular Properties

Compound Name[7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate
PubChem CID162608927
Molecular FormulaC27H35F2N3O4
Molecular Weight503.59 g/mol
Exact Mass503.26
IUPAC Name[7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate
SMILESCCc1ccc(-c2cc3ccc(OCCCC(F)(F)CCCOC(=O)C(N)CN)cc3o2)c(CC)n1
InChIInChI=1S/C27H35F2N3O4/c1-3-19-8-10-21(23(4-2)32-19)25-15-18-7-9-20(16-24(18)36-25)34-13-5-11-27(28,29)12-6-14-35-26(33)22(31)17-30/h7-10,15-16,22H,3-6,11-14,17,30-31H2,1-2H3
InChIKeyOSODDDPMSWZOFW-UHFFFAOYSA-N
XLogP5.02
TPSA113.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate
CID 146390865
[3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate
CID 162608853
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
CID 146390592
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate
CID 162608915
[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate
CID 146390860
[4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate
CID 166777177
[2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate
CID 146391103
[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate)
CID 160663467
[3-[[3-[2-(2,6-diethyl-3-pyridinyl)-1-(2-methylpropyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
CID 146391442
[8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate
CID 155238766
11-[2,7-dioxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-6-yl]undecyl 2,3-diaminopropanoate
CID 162356707
[5-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-6-hydroxyhexyl] 2-(2-aminopropan-2-yl)-4,4-dimethylpentanoate
CID 155238787

Frequently Asked Questions

What is the IUPAC name of [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate?
The IUPAC name of [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate (CID 162608927) is [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate.
What is the SMILES notation for [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate?
The canonical SMILES for [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate is CCc1ccc(-c2cc3ccc(OCCCC(F)(F)CCCOC(=O)C(N)CN)cc3o2)c(CC)n1.
What is the InChIKey of [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate?
The InChIKey is OSODDDPMSWZOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N3O4/c1-3-19-8-10-21(23(4-2)32-19)25-15-18-7-9-20(16-24(18)36-25)34-13-5-11-27(28,29)12-6-14-35-26(33)22(31)17-30/h7-10,15-16,22H,3-6,11-14,17,30-31H2,1-2H3.
What are the key properties of [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate?
[7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate has a molecular weight of 503.59 g/mol, XLogP of 5.02, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate is sourced from PubChem (CID 162608927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).