ethyl 4-[4-[[(5-fluoro-2-hydroxyphenyl)-phenylmethylidene]amino]butanoylamino]butanoate

C23H27FN2O4 — CID 3046777

IUPACethyl 4-[4-[[(5-fluoro-2-hydroxyphenyl)-phenylmethylidene]amino]butanoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)CCC/N=C(\c1ccccc1)c1cc(F)ccc1O
InChIInChI=1S/C23H27FN2O4/c1-2-30-22(29)11-7-14-25-21(28)10-6-15-26-23(17-8-4-3-5-9-17)19-16-18(24)12-13-20(19)27/h3-5,8-9,12-13,16,27H,2,6-7,10-11,14-15H2,1H3,(H,25,28)/b26-23+
InChIKeyVNHIYBHVQVMXNC-WNAAXNPUSA-N
MW414.48 g/mol
LogP3.61
Rot. Bonds11

About ethyl 4-[4-[[(5-fluoro-2-hydroxyphenyl)-phenylmethylidene]amino]butanoylamino]butanoate

ethyl 4-[4-[[(5-fluoro-2-hydroxyphenyl)-phenylmethylidene]amino]butanoylamino]butanoate (PubChem CID 3046777) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 4-[4-[[(5-fluoro-2-hydroxyphenyl)-phenylmethylidene]amino]butanoylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[[(5-fluoro-2-hydroxyphenyl)-phenylmethylidene]amino]butanoylamino]butanoate
PubChem CID3046777
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Nameethyl 4-[4-[[(5-fluoro-2-hydroxyphenyl)-phenylmethylidene]amino]butanoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)CCC/N=C(\c1ccccc1)c1cc(F)ccc1O
InChIInChI=1S/C23H27FN2O4/c1-2-30-22(29)11-7-14-25-21(28)10-6-15-26-23(17-8-4-3-5-9-17)19-16-18(24)12-13-20(19)27/h3-5,8-9,12-13,16,27H,2,6-7,10-11,14-15H2,1H3,(H,25,28)/b26-23+
InChIKeyVNHIYBHVQVMXNC-WNAAXNPUSA-N
XLogP3.61
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(5-fluoro-2-hydroxyphenyl)-phenylmethylidene]amino]butanoylamino]butanoate?
The IUPAC name of ethyl 4-[4-[[(5-fluoro-2-hydroxyphenyl)-phenylmethylidene]amino]butanoylamino]butanoate (CID 3046777) is ethyl 4-[4-[[(5-fluoro-2-hydroxyphenyl)-phenylmethylidene]amino]butanoylamino]butanoate.
What is the SMILES notation for ethyl 4-[4-[[(5-fluoro-2-hydroxyphenyl)-phenylmethylidene]amino]butanoylamino]butanoate?
The canonical SMILES for ethyl 4-[4-[[(5-fluoro-2-hydroxyphenyl)-phenylmethylidene]amino]butanoylamino]butanoate is CCOC(=O)CCCNC(=O)CCC/N=C(\c1ccccc1)c1cc(F)ccc1O.
What is the InChIKey of ethyl 4-[4-[[(5-fluoro-2-hydroxyphenyl)-phenylmethylidene]amino]butanoylamino]butanoate?
The InChIKey is VNHIYBHVQVMXNC-WNAAXNPUSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-2-30-22(29)11-7-14-25-21(28)10-6-15-26-23(17-8-4-3-5-9-17)19-16-18(24)12-13-20(19)27/h3-5,8-9,12-13,16,27H,2,6-7,10-11,14-15H2,1H3,(H,25,28)/b26-23+.
What are the key properties of ethyl 4-[4-[[(5-fluoro-2-hydroxyphenyl)-phenylmethylidene]amino]butanoylamino]butanoate?
ethyl 4-[4-[[(5-fluoro-2-hydroxyphenyl)-phenylmethylidene]amino]butanoylamino]butanoate has a molecular weight of 414.48 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[(5-fluoro-2-hydroxyphenyl)-phenylmethylidene]amino]butanoylamino]butanoate is sourced from PubChem (CID 3046777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).