[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate

C22H21ClFN3O4 — CID 2115348

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)CCn1nc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)c2ccccc2c1=O
InChIInChI=1S/C22H21ClFN3O4/c1-13(2)9-10-27-21(29)16-6-4-3-5-15(16)20(26-27)22(30)31-12-19(28)25-18-8-7-14(23)11-17(18)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,28)
InChIKeyVFCACYQKQVIQAX-UHFFFAOYSA-N
MW445.88 g/mol
LogP4.03
Rot. Bonds7

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate (PubChem CID 2115348) has the molecular formula C22H21ClFN3O4 and a molecular weight of 445.88 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate
PubChem CID2115348
Molecular FormulaC22H21ClFN3O4
Molecular Weight445.88 g/mol
Exact Mass445.12
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)CCn1nc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)c2ccccc2c1=O
InChIInChI=1S/C22H21ClFN3O4/c1-13(2)9-10-27-21(29)16-6-4-3-5-15(16)20(26-27)22(30)31-12-19(28)25-18-8-7-14(23)11-17(18)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,28)
InChIKeyVFCACYQKQVIQAX-UHFFFAOYSA-N
XLogP4.03
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate (CID 2115348) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate is CC(C)CCn1nc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)c2ccccc2c1=O.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is VFCACYQKQVIQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O4/c1-13(2)9-10-27-21(29)16-6-4-3-5-15(16)20(26-27)22(30)31-12-19(28)25-18-8-7-14(23)11-17(18)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,28).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 445.88 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2115348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).