(4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate

C17H13BrN2O3 — CID 7789831

IUPAC(4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)OCc1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O3/c18-12-7-5-11(6-8-12)10-23-16(21)9-15-13-3-1-2-4-14(13)17(22)20-19-15/h1-8H,9-10H2,(H,20,22)
InChIKeyFXGQGCMYWURITR-UHFFFAOYSA-N
MW373.21 g/mol
LogP2.97
Rot. Bonds4

About (4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate

(4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7789831) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7789831
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name(4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)OCc1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O3/c18-12-7-5-11(6-8-12)10-23-16(21)9-15-13-3-1-2-4-14(13)17(22)20-19-15/h1-8H,9-10H2,(H,20,22)
InChIKeyFXGQGCMYWURITR-UHFFFAOYSA-N
XLogP2.97
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789873
(2,6-dichlorophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 2466498
cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251465
butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 14645870
2-(4-oxo-3H-phthalazin-1-yl)-N-phenylmethoxyacetamide
CID 17472409
(2-chloro-6-fluorophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251468
(2-anilino-2-oxoethyl) 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789870
[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789942
(4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619253
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251322
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 8832838
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251515

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of (4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7789831) is (4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for (4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for (4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is O=C(Cc1n[nH]c(=O)c2ccccc12)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is FXGQGCMYWURITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c18-12-7-5-11(6-8-12)10-23-16(21)9-15-13-3-1-2-4-14(13)17(22)20-19-15/h1-8H,9-10H2,(H,20,22).
What are the key properties of (4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
(4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 373.21 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7789831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).