ethyl 2-[4-[6,8-difluoro-5-(hexylamino)-4-oxochromen-2-yl]-2-fluoroanilino]acetate

C25H27F3N2O4 — CID 15347015

IUPACethyl 2-[4-[6,8-difluoro-5-(hexylamino)-4-oxochromen-2-yl]-2-fluoroanilino]acetate
SMILESCCCCCCNc1c(F)cc(F)c2oc(-c3ccc(NCC(=O)OCC)c(F)c3)cc(=O)c12
InChIInChI=1S/C25H27F3N2O4/c1-3-5-6-7-10-29-24-17(27)12-18(28)25-23(24)20(31)13-21(34-25)15-8-9-19(16(26)11-15)30-14-22(32)33-4-2/h8-9,11-13,29-30H,3-7,10,14H2,1-2H3
InChIKeyRGLOEVLYKKQDLW-UHFFFAOYSA-N
MW476.50 g/mol
LogP5.84
Rot. Bonds11

About ethyl 2-[4-[6,8-difluoro-5-(hexylamino)-4-oxochromen-2-yl]-2-fluoroanilino]acetate

ethyl 2-[4-[6,8-difluoro-5-(hexylamino)-4-oxochromen-2-yl]-2-fluoroanilino]acetate (PubChem CID 15347015) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is ethyl 2-[4-[6,8-difluoro-5-(hexylamino)-4-oxochromen-2-yl]-2-fluoroanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[6,8-difluoro-5-(hexylamino)-4-oxochromen-2-yl]-2-fluoroanilino]acetate
PubChem CID15347015
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Nameethyl 2-[4-[6,8-difluoro-5-(hexylamino)-4-oxochromen-2-yl]-2-fluoroanilino]acetate
SMILESCCCCCCNc1c(F)cc(F)c2oc(-c3ccc(NCC(=O)OCC)c(F)c3)cc(=O)c12
InChIInChI=1S/C25H27F3N2O4/c1-3-5-6-7-10-29-24-17(27)12-18(28)25-23(24)20(31)13-21(34-25)15-8-9-19(16(26)11-15)30-14-22(32)33-4-2/h8-9,11-13,29-30H,3-7,10,14H2,1-2H3
InChIKeyRGLOEVLYKKQDLW-UHFFFAOYSA-N
XLogP5.84
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[4-[6,8-difluoro-5-(hexylamino)-4-oxochromen-2-yl]-2-fluoroanilino]acetate?
The IUPAC name of ethyl 2-[4-[6,8-difluoro-5-(hexylamino)-4-oxochromen-2-yl]-2-fluoroanilino]acetate (CID 15347015) is ethyl 2-[4-[6,8-difluoro-5-(hexylamino)-4-oxochromen-2-yl]-2-fluoroanilino]acetate.
What is the SMILES notation for ethyl 2-[4-[6,8-difluoro-5-(hexylamino)-4-oxochromen-2-yl]-2-fluoroanilino]acetate?
The canonical SMILES for ethyl 2-[4-[6,8-difluoro-5-(hexylamino)-4-oxochromen-2-yl]-2-fluoroanilino]acetate is CCCCCCNc1c(F)cc(F)c2oc(-c3ccc(NCC(=O)OCC)c(F)c3)cc(=O)c12.
What is the InChIKey of ethyl 2-[4-[6,8-difluoro-5-(hexylamino)-4-oxochromen-2-yl]-2-fluoroanilino]acetate?
The InChIKey is RGLOEVLYKKQDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O4/c1-3-5-6-7-10-29-24-17(27)12-18(28)25-23(24)20(31)13-21(34-25)15-8-9-19(16(26)11-15)30-14-22(32)33-4-2/h8-9,11-13,29-30H,3-7,10,14H2,1-2H3.
What are the key properties of ethyl 2-[4-[6,8-difluoro-5-(hexylamino)-4-oxochromen-2-yl]-2-fluoroanilino]acetate?
ethyl 2-[4-[6,8-difluoro-5-(hexylamino)-4-oxochromen-2-yl]-2-fluoroanilino]acetate has a molecular weight of 476.50 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6,8-difluoro-5-(hexylamino)-4-oxochromen-2-yl]-2-fluoroanilino]acetate is sourced from PubChem (CID 15347015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).