(4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate

C17H12BrClN2O4 — CID 55381192

IUPAC(4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)Oc1ccc(Br)cc1Cl
InChIInChI=1S/C17H12BrClN2O4/c18-10-5-6-14(13(19)9-10)25-15(22)7-8-21-17(24)12-4-2-1-3-11(12)16(23)20-21/h1-6,9H,7-8H2,(H,20,23)
InChIKeyDQSPBHVKQFHRHZ-UHFFFAOYSA-N
MW423.65 g/mol
LogP3.10
Rot. Bonds4

About (4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate

(4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate (PubChem CID 55381192) has the molecular formula C17H12BrClN2O4 and a molecular weight of 423.65 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
PubChem CID55381192
Molecular FormulaC17H12BrClN2O4
Molecular Weight423.65 g/mol
Exact Mass421.97
IUPAC Name(4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)Oc1ccc(Br)cc1Cl
InChIInChI=1S/C17H12BrClN2O4/c18-10-5-6-14(13(19)9-10)25-15(22)7-8-21-17(24)12-4-2-1-3-11(12)16(23)20-21/h1-6,9H,7-8H2,(H,20,23)
InChIKeyDQSPBHVKQFHRHZ-UHFFFAOYSA-N
XLogP3.10
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.65
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 43032526
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
CID 931527
(4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 16591935
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 40671962
N-(2,3-dichlorophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 51195189
(4-bromo-2-chlorophenyl) 2-benzhydrylsulfanylacetate
CID 2536161
(4-bromo-2-chlorophenyl) 3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate
CID 26262429
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid
CID 119211581
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 40723461
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 18280384
(E)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]hex-4-enoic acid
CID 120694287
(4-bromo-2-chlorophenyl) 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 16591931

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The IUPAC name of (4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate (CID 55381192) is (4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate.
What is the SMILES notation for (4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The canonical SMILES for (4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate is O=C(CCn1[nH]c(=O)c2ccccc2c1=O)Oc1ccc(Br)cc1Cl.
What is the InChIKey of (4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The InChIKey is DQSPBHVKQFHRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN2O4/c18-10-5-6-14(13(19)9-10)25-15(22)7-8-21-17(24)12-4-2-1-3-11(12)16(23)20-21/h1-6,9H,7-8H2,(H,20,23).
What are the key properties of (4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
(4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate has a molecular weight of 423.65 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate is sourced from PubChem (CID 55381192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).