3-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate

C16H15F2N2O3- — CID 9390750

IUPAC3-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
SMILESC/C(=N/Nc1ccc(F)cc1F)c1cc(CCC(=O)[O-])oc1C
InChIInChI=1S/C16H16F2N2O3/c1-9(19-20-15-5-3-11(17)7-14(15)18)13-8-12(23-10(13)2)4-6-16(21)22/h3,5,7-8,20H,4,6H2,1-2H3,(H,21,22)/p-1/b19-9-
InChIKeyRUNBZSODUCWFSB-OCKHKDLRSA-M
MW321.30 g/mol
LogP2.38
Rot. Bonds6

About 3-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate

3-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate (PubChem CID 9390750) has the molecular formula C16H15F2N2O3- and a molecular weight of 321.30 g/mol. Its IUPAC name is 3-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate.

Molecular Properties

Compound Name3-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
PubChem CID9390750
Molecular FormulaC16H15F2N2O3-
Molecular Weight321.30 g/mol
Exact Mass321.11
IUPAC Name3-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
SMILESC/C(=N/Nc1ccc(F)cc1F)c1cc(CCC(=O)[O-])oc1C
InChIInChI=1S/C16H16F2N2O3/c1-9(19-20-15-5-3-11(17)7-14(15)18)13-8-12(23-10(13)2)4-6-16(21)22/h3,5,7-8,20H,4,6H2,1-2H3,(H,21,22)/p-1/b19-9-
InChIKeyRUNBZSODUCWFSB-OCKHKDLRSA-M
XLogP2.38
TPSA77.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(Z)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
CID 9394586
3-[4-[(Z)-N-[(4-fluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
CID 9392400
3-[4-[(Z)-N-[[2-(4-tert-butylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
CID 9391511
2-[N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]naphthalen-1-ol
CID 5237787
(2Z)-2-[(2,4-difluorophenyl)hydrazinylidene]propanoic acid
CID 21298987
3-[4-[(Z)-N-[(2,5-dichlorobenzoyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
CID 9394998
3-(4-acetyl-5-methylfuran-2-yl)-N-(2-fluoro-5-methylphenyl)propanamide
CID 9455254
3-[4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
CID 9391439
N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2,4-difluoroaniline
CID 9058365
3-[4-[(Z)-N-(butylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
CID 9392388
4-chloro-3-[(2Z)-2-[1-(2,5-difluorophenyl)ethylidene]hydrazinyl]benzoate
CID 8974207
N-[(Z)-1-(2,5-dimethylfuran-3-yl)ethylideneamino]-4-fluorobenzamide
CID 9016562

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
The IUPAC name of 3-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate (CID 9390750) is 3-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate.
What is the SMILES notation for 3-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
The canonical SMILES for 3-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate is C/C(=N/Nc1ccc(F)cc1F)c1cc(CCC(=O)[O-])oc1C.
What is the InChIKey of 3-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
The InChIKey is RUNBZSODUCWFSB-OCKHKDLRSA-M. The full InChI is InChI=1S/C16H16F2N2O3/c1-9(19-20-15-5-3-11(17)7-14(15)18)13-8-12(23-10(13)2)4-6-16(21)22/h3,5,7-8,20H,4,6H2,1-2H3,(H,21,22)/p-1/b19-9-.
What are the key properties of 3-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
3-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate has a molecular weight of 321.30 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate is sourced from PubChem (CID 9390750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).