ethyl (E)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoate

C21H29FN2O5 — CID 142383590

IUPACethyl (E)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1cc(F)c(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H29FN2O5/c1-5-29-20(25)10-15(4)16-11-18(22)21(19(12-16)24(26)27)23(13-14(2)3)17-6-8-28-9-7-17/h10-12,14,17H,5-9,13H2,1-4H3/b15-10+
InChIKeyDFCIXZLPMGIAFC-XNTDXEJSSA-N
MW408.47 g/mol
LogP4.34
Rot. Bonds8

About ethyl (E)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoate

ethyl (E)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoate (PubChem CID 142383590) has the molecular formula C21H29FN2O5 and a molecular weight of 408.47 g/mol. Its IUPAC name is ethyl (E)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoate
PubChem CID142383590
Molecular FormulaC21H29FN2O5
Molecular Weight408.47 g/mol
Exact Mass408.21
IUPAC Nameethyl (E)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1cc(F)c(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H29FN2O5/c1-5-29-20(25)10-15(4)16-11-18(22)21(19(12-16)24(26)27)23(13-14(2)3)17-6-8-28-9-7-17/h10-12,14,17H,5-9,13H2,1-4H3/b15-10+
InChIKeyDFCIXZLPMGIAFC-XNTDXEJSSA-N
XLogP4.34
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoate (CID 142383590) is ethyl (E)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoate is CCOC(=O)/C=C(\C)c1cc(F)c(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl (E)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoate?
The InChIKey is DFCIXZLPMGIAFC-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H29FN2O5/c1-5-29-20(25)10-15(4)16-11-18(22)21(19(12-16)24(26)27)23(13-14(2)3)17-6-8-28-9-7-17/h10-12,14,17H,5-9,13H2,1-4H3/b15-10+.
What are the key properties of ethyl (E)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoate?
ethyl (E)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoate has a molecular weight of 408.47 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoate is sourced from PubChem (CID 142383590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).