(2-chloro-4-fluorophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C17H12ClFN2O4 — CID 42967396

IUPAC(2-chloro-4-fluorophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCc1ccc(F)cc1Cl
InChIInChI=1S/C17H12ClFN2O4/c18-14-7-11(19)6-5-10(14)9-25-15(22)8-21-17(24)13-4-2-1-3-12(13)16(23)20-21/h1-7H,8-9H2,(H,20,23)
InChIKeyLMNSUXPOVDXJMO-UHFFFAOYSA-N
MW362.74 g/mol
LogP2.23
Rot. Bonds4

About (2-chloro-4-fluorophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

(2-chloro-4-fluorophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 42967396) has the molecular formula C17H12ClFN2O4 and a molecular weight of 362.74 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID42967396
Molecular FormulaC17H12ClFN2O4
Molecular Weight362.74 g/mol
Exact Mass362.05
IUPAC Name(2-chloro-4-fluorophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCc1ccc(F)cc1Cl
InChIInChI=1S/C17H12ClFN2O4/c18-14-7-11(19)6-5-10(14)9-25-15(22)8-21-17(24)13-4-2-1-3-12(13)16(23)20-21/h1-7H,8-9H2,(H,20,23)
InChIKeyLMNSUXPOVDXJMO-UHFFFAOYSA-N
XLogP2.23
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of (2-chloro-4-fluorophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 42967396) is (2-chloro-4-fluorophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for (2-chloro-4-fluorophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for (2-chloro-4-fluorophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCc1ccc(F)cc1Cl.
What is the InChIKey of (2-chloro-4-fluorophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is LMNSUXPOVDXJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O4/c18-14-7-11(19)6-5-10(14)9-25-15(22)8-21-17(24)13-4-2-1-3-12(13)16(23)20-21/h1-7H,8-9H2,(H,20,23).
What are the key properties of (2-chloro-4-fluorophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
(2-chloro-4-fluorophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 362.74 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 42967396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).