[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

C19H16F2N4O5 — CID 38860793

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESO=C(COC(=O)CCn1nnc2ccccc2c1=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C19H16F2N4O5/c20-19(21)30-15-8-4-3-7-14(15)22-16(26)11-29-17(27)9-10-25-18(28)12-5-1-2-6-13(12)23-24-25/h1-8,19H,9-11H2,(H,22,26)
InChIKeyAVCGDOBXWDACHI-UHFFFAOYSA-N
MW418.36 g/mol
LogP1.96
Rot. Bonds8

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (PubChem CID 38860793) has the molecular formula C19H16F2N4O5 and a molecular weight of 418.36 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
PubChem CID38860793
Molecular FormulaC19H16F2N4O5
Molecular Weight418.36 g/mol
Exact Mass418.11
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESO=C(COC(=O)CCn1nnc2ccccc2c1=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C19H16F2N4O5/c20-19(21)30-15-8-4-3-7-14(15)22-16(26)11-29-17(27)9-10-25-18(28)12-5-1-2-6-13(12)23-24-25/h1-8,19H,9-11H2,(H,22,26)
InChIKeyAVCGDOBXWDACHI-UHFFFAOYSA-N
XLogP1.96
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 39498617
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860331
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860823
[2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860820
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-oxopentanoate
CID 8613385
N-[2-(difluoromethoxy)phenyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 27147340
(2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34802734
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449232
(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860250
N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39428140
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950713
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38861285

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (CID 38860793) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is O=C(COC(=O)CCn1nnc2ccccc2c1=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The InChIKey is AVCGDOBXWDACHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O5/c20-19(21)30-15-8-4-3-7-14(15)22-16(26)11-29-17(27)9-10-25-18(28)12-5-1-2-6-13(12)23-24-25/h1-8,19H,9-11H2,(H,22,26).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate has a molecular weight of 418.36 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is sourced from PubChem (CID 38860793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).