ethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate

C30H37FN2O5 — CID 66778108

IUPACethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1ccc(NC(c2oc3ccc(F)cc3c2COC)C2CCCCC2)cc1
InChIInChI=1S/C30H37FN2O5/c1-4-37-27(34)16-17-33(2)30(35)21-10-13-23(14-11-21)32-28(20-8-6-5-7-9-20)29-25(19-36-3)24-18-22(31)12-15-26(24)38-29/h10-15,18,20,28,32H,4-9,16-17,19H2,1-3H3
InChIKeyAZDCIXYJOVIWMD-UHFFFAOYSA-N
MW524.63 g/mol
LogP6.48
Rot. Bonds11

About ethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate

ethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate (PubChem CID 66778108) has the molecular formula C30H37FN2O5 and a molecular weight of 524.63 g/mol. Its IUPAC name is ethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
PubChem CID66778108
Molecular FormulaC30H37FN2O5
Molecular Weight524.63 g/mol
Exact Mass524.27
IUPAC Nameethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1ccc(NC(c2oc3ccc(F)cc3c2COC)C2CCCCC2)cc1
InChIInChI=1S/C30H37FN2O5/c1-4-37-27(34)16-17-33(2)30(35)21-10-13-23(14-11-21)32-28(20-8-6-5-7-9-20)29-25(19-36-3)24-18-22(31)12-15-26(24)38-29/h10-15,18,20,28,32H,4-9,16-17,19H2,1-3H3
InChIKeyAZDCIXYJOVIWMD-UHFFFAOYSA-N
XLogP6.48
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate?
The IUPAC name of ethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate (CID 66778108) is ethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate is CCOC(=O)CCN(C)C(=O)c1ccc(NC(c2oc3ccc(F)cc3c2COC)C2CCCCC2)cc1.
What is the InChIKey of ethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate?
The InChIKey is AZDCIXYJOVIWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O5/c1-4-37-27(34)16-17-33(2)30(35)21-10-13-23(14-11-21)32-28(20-8-6-5-7-9-20)29-25(19-36-3)24-18-22(31)12-15-26(24)38-29/h10-15,18,20,28,32H,4-9,16-17,19H2,1-3H3.
What are the key properties of ethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate?
ethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate has a molecular weight of 524.63 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate is sourced from PubChem (CID 66778108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).