ethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate

C27H22FN3O4 — CID 20999278

IUPACethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)Nc2ccc(F)cc2)c1=O
InChIInChI=1S/C27H22FN3O4/c1-2-35-27(34)24-23(18-9-5-3-6-10-18)25(19-11-7-4-8-12-19)30-31(26(24)33)17-22(32)29-21-15-13-20(28)14-16-21/h3-16H,2,17H2,1H3,(H,29,32)
InChIKeyMPVMVHRFRZITLR-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.53
Rot. Bonds7

About ethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate

ethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate (PubChem CID 20999278) has the molecular formula C27H22FN3O4 and a molecular weight of 471.49 g/mol. Its IUPAC name is ethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
PubChem CID20999278
Molecular FormulaC27H22FN3O4
Molecular Weight471.49 g/mol
Exact Mass471.16
IUPAC Nameethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)Nc2ccc(F)cc2)c1=O
InChIInChI=1S/C27H22FN3O4/c1-2-35-27(34)24-23(18-9-5-3-6-10-18)25(19-11-7-4-8-12-19)30-31(26(24)33)17-22(32)29-21-15-13-20(28)14-16-21/h3-16H,2,17H2,1H3,(H,29,32)
InChIKeyMPVMVHRFRZITLR-UHFFFAOYSA-N
XLogP4.53
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
CID 20999291
ethyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731874
methyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate
CID 2242118
ethyl 4-[[2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate
CID 16906256
methyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731852
N-(4-ethylphenyl)-2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)acetamide
CID 23608927
ethyl 4-[[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7664475
N-(2,5-difluorophenyl)-2-ethyl-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108803435
ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3397645
N-(4-butoxyphenyl)-2-ethyl-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108790832
3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388769
N,N-diethyl-4-[[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]benzamide
CID 1080064

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate?
The IUPAC name of ethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate (CID 20999278) is ethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate is CCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)Nc2ccc(F)cc2)c1=O.
What is the InChIKey of ethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate?
The InChIKey is MPVMVHRFRZITLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O4/c1-2-35-27(34)24-23(18-9-5-3-6-10-18)25(19-11-7-4-8-12-19)30-31(26(24)33)17-22(32)29-21-15-13-20(28)14-16-21/h3-16H,2,17H2,1H3,(H,29,32).
What are the key properties of ethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate?
ethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate has a molecular weight of 471.49 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate is sourced from PubChem (CID 20999278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).