3-fluoropropyl 3-[3-[C-(2-iminoethyl)-N-naphthalen-1-ylcarbonimidoyl]-4-oxopyridazin-1-yl]benzoate

C27H23FN4O3 — CID 91334085

IUPAC3-fluoropropyl 3-[3-[C-(2-iminoethyl)-N-naphthalen-1-ylcarbonimidoyl]-4-oxopyridazin-1-yl]benzoate
SMILES[H]/N=C/C/C(=N\c1cccc2ccccc12)c1nn(-c2cccc(C(=O)OCCCF)c2)ccc1=O
InChIInChI=1S/C27H23FN4O3/c28-14-5-17-35-27(34)20-8-3-9-21(18-20)32-16-13-25(33)26(31-32)24(12-15-29)30-23-11-4-7-19-6-1-2-10-22(19)23/h1-4,6-11,13,15-16,18,29H,5,12,14,17H2/b29-15+,30-24+
InChIKeyYIQFRGHIXPUUJR-HWXGJFOFSA-N
MW470.50 g/mol
LogP5.06
Rot. Bonds9

About 3-fluoropropyl 3-[3-[C-(2-iminoethyl)-N-naphthalen-1-ylcarbonimidoyl]-4-oxopyridazin-1-yl]benzoate

3-fluoropropyl 3-[3-[C-(2-iminoethyl)-N-naphthalen-1-ylcarbonimidoyl]-4-oxopyridazin-1-yl]benzoate (PubChem CID 91334085) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is 3-fluoropropyl 3-[3-[C-(2-iminoethyl)-N-naphthalen-1-ylcarbonimidoyl]-4-oxopyridazin-1-yl]benzoate.

Molecular Properties

Compound Name3-fluoropropyl 3-[3-[C-(2-iminoethyl)-N-naphthalen-1-ylcarbonimidoyl]-4-oxopyridazin-1-yl]benzoate
PubChem CID91334085
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Name3-fluoropropyl 3-[3-[C-(2-iminoethyl)-N-naphthalen-1-ylcarbonimidoyl]-4-oxopyridazin-1-yl]benzoate
SMILES[H]/N=C/C/C(=N\c1cccc2ccccc12)c1nn(-c2cccc(C(=O)OCCCF)c2)ccc1=O
InChIInChI=1S/C27H23FN4O3/c28-14-5-17-35-27(34)20-8-3-9-21(18-20)32-16-13-25(33)26(31-32)24(12-15-29)30-23-11-4-7-19-6-1-2-10-22(19)23/h1-4,6-11,13,15-16,18,29H,5,12,14,17H2/b29-15+,30-24+
InChIKeyYIQFRGHIXPUUJR-HWXGJFOFSA-N
XLogP5.06
TPSA97.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-fluoropropyl 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoate
CID 59369971
3-[3-[C-(2-iminoethyl)-N-quinolin-4-ylcarbonimidoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 91483331
1-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
CID 123608934
1-(2-fluoro-4-pyrrol-1-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
CID 123214712
3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid
CID 91035591
2-(2-nitrophenyl)ethyl 3-(1,2,4-triazol-1-yl)benzoate
CID 71917043
ethyl 1-(3-methoxyphenyl)-4-oxopyridazine-3-carboxylate
CID 63950822
1-(3-bromophenyl)-3-(2-naphthalen-1-ylpyrazol-3-yl)pyridazin-4-one
CID 59370097
3-fluoropropyl 4-amino-3-fluorobenzoate
CID 81114032
3-(4-oxoquinazolin-3-yl)propyl naphthalene-2-carboxylate
CID 30338758
methyl 1-(3-ethoxyphenyl)-4-oxopyridazine-3-carboxylate
CID 63981532
methyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate
CID 84617522

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 3-[3-[C-(2-iminoethyl)-N-naphthalen-1-ylcarbonimidoyl]-4-oxopyridazin-1-yl]benzoate?
The IUPAC name of 3-fluoropropyl 3-[3-[C-(2-iminoethyl)-N-naphthalen-1-ylcarbonimidoyl]-4-oxopyridazin-1-yl]benzoate (CID 91334085) is 3-fluoropropyl 3-[3-[C-(2-iminoethyl)-N-naphthalen-1-ylcarbonimidoyl]-4-oxopyridazin-1-yl]benzoate.
What is the SMILES notation for 3-fluoropropyl 3-[3-[C-(2-iminoethyl)-N-naphthalen-1-ylcarbonimidoyl]-4-oxopyridazin-1-yl]benzoate?
The canonical SMILES for 3-fluoropropyl 3-[3-[C-(2-iminoethyl)-N-naphthalen-1-ylcarbonimidoyl]-4-oxopyridazin-1-yl]benzoate is [H]/N=C/C/C(=N\c1cccc2ccccc12)c1nn(-c2cccc(C(=O)OCCCF)c2)ccc1=O.
What is the InChIKey of 3-fluoropropyl 3-[3-[C-(2-iminoethyl)-N-naphthalen-1-ylcarbonimidoyl]-4-oxopyridazin-1-yl]benzoate?
The InChIKey is YIQFRGHIXPUUJR-HWXGJFOFSA-N. The full InChI is InChI=1S/C27H23FN4O3/c28-14-5-17-35-27(34)20-8-3-9-21(18-20)32-16-13-25(33)26(31-32)24(12-15-29)30-23-11-4-7-19-6-1-2-10-22(19)23/h1-4,6-11,13,15-16,18,29H,5,12,14,17H2/b29-15+,30-24+.
What are the key properties of 3-fluoropropyl 3-[3-[C-(2-iminoethyl)-N-naphthalen-1-ylcarbonimidoyl]-4-oxopyridazin-1-yl]benzoate?
3-fluoropropyl 3-[3-[C-(2-iminoethyl)-N-naphthalen-1-ylcarbonimidoyl]-4-oxopyridazin-1-yl]benzoate has a molecular weight of 470.50 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 3-[3-[C-(2-iminoethyl)-N-naphthalen-1-ylcarbonimidoyl]-4-oxopyridazin-1-yl]benzoate is sourced from PubChem (CID 91334085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).