ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate

C31H38FNO4 — CID 143103937

IUPACethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
SMILESCCOCCOCc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)OCC)c(F)c3)c2)c(C)c1
InChIInChI=1S/C31H38FNO4/c1-5-35-14-15-36-21-25-16-22(3)31(23(4)17-25)27-9-7-8-24(18-27)20-33-28-12-10-26(29(32)19-28)11-13-30(34)37-6-2/h7-10,12,16-19,33H,5-6,11,13-15,20-21H2,1-4H3
InChIKeyIZWXASIPDXDHPW-UHFFFAOYSA-N
MW507.65 g/mol
LogP6.77
Rot. Bonds14

About ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate

ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate (PubChem CID 143103937) has the molecular formula C31H38FNO4 and a molecular weight of 507.65 g/mol. Its IUPAC name is ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
PubChem CID143103937
Molecular FormulaC31H38FNO4
Molecular Weight507.65 g/mol
Exact Mass507.28
IUPAC Nameethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
SMILESCCOCCOCc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)OCC)c(F)c3)c2)c(C)c1
InChIInChI=1S/C31H38FNO4/c1-5-35-14-15-36-21-25-16-22(3)31(23(4)17-25)27-9-7-8-24(18-27)20-33-28-12-10-26(29(32)19-28)11-13-30(34)37-6-2/h7-10,12,16-19,33H,5-6,11,13-15,20-21H2,1-4H3
InChIKeyIZWXASIPDXDHPW-UHFFFAOYSA-N
XLogP6.77
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 56.77
H-Bond Donors ≤ 51
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 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate (CID 143103937) is ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate is CCOCCOCc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)OCC)c(F)c3)c2)c(C)c1.
What is the InChIKey of ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?
The InChIKey is IZWXASIPDXDHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FNO4/c1-5-35-14-15-36-21-25-16-22(3)31(23(4)17-25)27-9-7-8-24(18-27)20-33-28-12-10-26(29(32)19-28)11-13-30(34)37-6-2/h7-10,12,16-19,33H,5-6,11,13-15,20-21H2,1-4H3.
What are the key properties of ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?
ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate has a molecular weight of 507.65 g/mol, XLogP of 6.77, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate is sourced from PubChem (CID 143103937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).