ethyl 3-[di(propan-2-yl)amino]-4-(4-fluorophenyl)-4-hydroxyimino-3-methyl-2-oxobutanoate

C19H27FN2O4 — CID 173105544

IUPACethyl 3-[di(propan-2-yl)amino]-4-(4-fluorophenyl)-4-hydroxyimino-3-methyl-2-oxobutanoate
SMILESCCOC(=O)C(=O)C(C)(C(=NO)c1ccc(F)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C19H27FN2O4/c1-7-26-18(24)17(23)19(6,22(12(2)3)13(4)5)16(21-25)14-8-10-15(20)11-9-14/h8-13,25H,7H2,1-6H3
InChIKeyXXKCITDTHLNNNJ-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.01
Rot. Bonds8

About ethyl 3-[di(propan-2-yl)amino]-4-(4-fluorophenyl)-4-hydroxyimino-3-methyl-2-oxobutanoate

ethyl 3-[di(propan-2-yl)amino]-4-(4-fluorophenyl)-4-hydroxyimino-3-methyl-2-oxobutanoate (PubChem CID 173105544) has the molecular formula C19H27FN2O4 and a molecular weight of 366.43 g/mol. Its IUPAC name is ethyl 3-[di(propan-2-yl)amino]-4-(4-fluorophenyl)-4-hydroxyimino-3-methyl-2-oxobutanoate.

Molecular Properties

Compound Nameethyl 3-[di(propan-2-yl)amino]-4-(4-fluorophenyl)-4-hydroxyimino-3-methyl-2-oxobutanoate
PubChem CID173105544
Molecular FormulaC19H27FN2O4
Molecular Weight366.43 g/mol
Exact Mass366.20
IUPAC Nameethyl 3-[di(propan-2-yl)amino]-4-(4-fluorophenyl)-4-hydroxyimino-3-methyl-2-oxobutanoate
SMILESCCOC(=O)C(=O)C(C)(C(=NO)c1ccc(F)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C19H27FN2O4/c1-7-26-18(24)17(23)19(6,22(12(2)3)13(4)5)16(21-25)14-8-10-15(20)11-9-14/h8-13,25H,7H2,1-6H3
InChIKeyXXKCITDTHLNNNJ-UHFFFAOYSA-N
XLogP3.01
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 64638472

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[di(propan-2-yl)amino]-4-(4-fluorophenyl)-4-hydroxyimino-3-methyl-2-oxobutanoate?
The IUPAC name of ethyl 3-[di(propan-2-yl)amino]-4-(4-fluorophenyl)-4-hydroxyimino-3-methyl-2-oxobutanoate (CID 173105544) is ethyl 3-[di(propan-2-yl)amino]-4-(4-fluorophenyl)-4-hydroxyimino-3-methyl-2-oxobutanoate.
What is the SMILES notation for ethyl 3-[di(propan-2-yl)amino]-4-(4-fluorophenyl)-4-hydroxyimino-3-methyl-2-oxobutanoate?
The canonical SMILES for ethyl 3-[di(propan-2-yl)amino]-4-(4-fluorophenyl)-4-hydroxyimino-3-methyl-2-oxobutanoate is CCOC(=O)C(=O)C(C)(C(=NO)c1ccc(F)cc1)N(C(C)C)C(C)C.
What is the InChIKey of ethyl 3-[di(propan-2-yl)amino]-4-(4-fluorophenyl)-4-hydroxyimino-3-methyl-2-oxobutanoate?
The InChIKey is XXKCITDTHLNNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O4/c1-7-26-18(24)17(23)19(6,22(12(2)3)13(4)5)16(21-25)14-8-10-15(20)11-9-14/h8-13,25H,7H2,1-6H3.
What are the key properties of ethyl 3-[di(propan-2-yl)amino]-4-(4-fluorophenyl)-4-hydroxyimino-3-methyl-2-oxobutanoate?
ethyl 3-[di(propan-2-yl)amino]-4-(4-fluorophenyl)-4-hydroxyimino-3-methyl-2-oxobutanoate has a molecular weight of 366.43 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[di(propan-2-yl)amino]-4-(4-fluorophenyl)-4-hydroxyimino-3-methyl-2-oxobutanoate is sourced from PubChem (CID 173105544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).