ethyl 4-[[2-[4-(2,2-dimethylpropanoylamino)-3-fluorophenyl]-6,8-difluoro-4-oxochromen-5-yl]amino]butanoate

C26H27F3N2O5 — CID 19435006

IUPACethyl 4-[[2-[4-(2,2-dimethylpropanoylamino)-3-fluorophenyl]-6,8-difluoro-4-oxochromen-5-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1c(F)cc(F)c2oc(-c3ccc(NC(=O)C(C)(C)C)c(F)c3)cc(=O)c12
InChIInChI=1S/C26H27F3N2O5/c1-5-35-21(33)7-6-10-30-23-16(28)12-17(29)24-22(23)19(32)13-20(36-24)14-8-9-18(15(27)11-14)31-25(34)26(2,3)4/h8-9,11-13,30H,5-7,10H2,1-4H3,(H,31,34)
InChIKeyKFTOONBNGYRFKV-UHFFFAOYSA-N
MW504.51 g/mol
LogP5.62
Rot. Bonds8

About ethyl 4-[[2-[4-(2,2-dimethylpropanoylamino)-3-fluorophenyl]-6,8-difluoro-4-oxochromen-5-yl]amino]butanoate

ethyl 4-[[2-[4-(2,2-dimethylpropanoylamino)-3-fluorophenyl]-6,8-difluoro-4-oxochromen-5-yl]amino]butanoate (PubChem CID 19435006) has the molecular formula C26H27F3N2O5 and a molecular weight of 504.51 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(2,2-dimethylpropanoylamino)-3-fluorophenyl]-6,8-difluoro-4-oxochromen-5-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(2,2-dimethylpropanoylamino)-3-fluorophenyl]-6,8-difluoro-4-oxochromen-5-yl]amino]butanoate
PubChem CID19435006
Molecular FormulaC26H27F3N2O5
Molecular Weight504.51 g/mol
Exact Mass504.19
IUPAC Nameethyl 4-[[2-[4-(2,2-dimethylpropanoylamino)-3-fluorophenyl]-6,8-difluoro-4-oxochromen-5-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1c(F)cc(F)c2oc(-c3ccc(NC(=O)C(C)(C)C)c(F)c3)cc(=O)c12
InChIInChI=1S/C26H27F3N2O5/c1-5-35-21(33)7-6-10-30-23-16(28)12-17(29)24-22(23)19(32)13-20(36-24)14-8-9-18(15(27)11-14)31-25(34)26(2,3)4/h8-9,11-13,30H,5-7,10H2,1-4H3,(H,31,34)
InChIKeyKFTOONBNGYRFKV-UHFFFAOYSA-N
XLogP5.62
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.62
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 4-[[2-[4-(2,2-dimethylpropanoylamino)-3-fluorophenyl]-6,8-difluoro-4-oxochromen-5-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[4-(2,2-dimethylpropanoylamino)-3-fluorophenyl]-6,8-difluoro-4-oxochromen-5-yl]amino]butanoate (CID 19435006) is ethyl 4-[[2-[4-(2,2-dimethylpropanoylamino)-3-fluorophenyl]-6,8-difluoro-4-oxochromen-5-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[4-(2,2-dimethylpropanoylamino)-3-fluorophenyl]-6,8-difluoro-4-oxochromen-5-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[4-(2,2-dimethylpropanoylamino)-3-fluorophenyl]-6,8-difluoro-4-oxochromen-5-yl]amino]butanoate is CCOC(=O)CCCNc1c(F)cc(F)c2oc(-c3ccc(NC(=O)C(C)(C)C)c(F)c3)cc(=O)c12.
What is the InChIKey of ethyl 4-[[2-[4-(2,2-dimethylpropanoylamino)-3-fluorophenyl]-6,8-difluoro-4-oxochromen-5-yl]amino]butanoate?
The InChIKey is KFTOONBNGYRFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O5/c1-5-35-21(33)7-6-10-30-23-16(28)12-17(29)24-22(23)19(32)13-20(36-24)14-8-9-18(15(27)11-14)31-25(34)26(2,3)4/h8-9,11-13,30H,5-7,10H2,1-4H3,(H,31,34).
What are the key properties of ethyl 4-[[2-[4-(2,2-dimethylpropanoylamino)-3-fluorophenyl]-6,8-difluoro-4-oxochromen-5-yl]amino]butanoate?
ethyl 4-[[2-[4-(2,2-dimethylpropanoylamino)-3-fluorophenyl]-6,8-difluoro-4-oxochromen-5-yl]amino]butanoate has a molecular weight of 504.51 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(2,2-dimethylpropanoylamino)-3-fluorophenyl]-6,8-difluoro-4-oxochromen-5-yl]amino]butanoate is sourced from PubChem (CID 19435006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).