[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate

C18H12F3N3O5 — CID 8785087

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H12F3N3O5/c19-18(20,21)29-11-7-5-10(6-8-11)22-14(25)9-28-17(27)15-12-3-1-2-4-13(12)16(26)24-23-15/h1-8H,9H2,(H,22,25)(H,24,26)
InChIKeyCZRWWYUGDYOTMV-UHFFFAOYSA-N
MW407.30 g/mol
LogP2.62
Rot. Bonds5

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 8785087) has the molecular formula C18H12F3N3O5 and a molecular weight of 407.30 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID8785087
Molecular FormulaC18H12F3N3O5
Molecular Weight407.30 g/mol
Exact Mass407.07
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H12F3N3O5/c19-18(20,21)29-11-7-5-10(6-8-11)22-14(25)9-28-17(27)15-12-3-1-2-4-13(12)16(26)24-23-15/h1-8H,9H2,(H,22,25)(H,24,26)
InChIKeyCZRWWYUGDYOTMV-UHFFFAOYSA-N
XLogP2.62
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530760
[2-(3-acetylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530712
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530782
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534537
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7540380
[2-(4-ethoxyanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2346483
[2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785137
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38907890
N-methyl-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-1H-indazole-3-carboxamide
CID 9070389
2-naphthalen-1-yloxy-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 94848502
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-chlorobenzoate
CID 2444631
2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 47013841

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 8785087) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate is O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is CZRWWYUGDYOTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O5/c19-18(20,21)29-11-7-5-10(6-8-11)22-14(25)9-28-17(27)15-12-3-1-2-4-13(12)16(26)24-23-15/h1-8H,9H2,(H,22,25)(H,24,26).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 407.30 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 8785087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).