ethyl 3-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)propanoate

C19H16ClFN2O3 — CID 54285266

IUPACethyl 3-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1F)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H16ClFN2O3/c1-2-26-19(25)15(9-11-7-8-12(20)10-16(11)21)17-13-5-3-4-6-14(13)18(24)23-22-17/h3-8,10,15H,2,9H2,1H3,(H,23,24)
InChIKeyRTQOIJMKUKOWJB-UHFFFAOYSA-N
MW374.80 g/mol
LogP3.61
Rot. Bonds5

About ethyl 3-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)propanoate

ethyl 3-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)propanoate (PubChem CID 54285266) has the molecular formula C19H16ClFN2O3 and a molecular weight of 374.80 g/mol. Its IUPAC name is ethyl 3-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)propanoate
PubChem CID54285266
Molecular FormulaC19H16ClFN2O3
Molecular Weight374.80 g/mol
Exact Mass374.08
IUPAC Nameethyl 3-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1F)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H16ClFN2O3/c1-2-26-19(25)15(9-11-7-8-12(20)10-16(11)21)17-13-5-3-4-6-14(13)18(24)23-22-17/h3-8,10,15H,2,9H2,1H3,(H,23,24)
InChIKeyRTQOIJMKUKOWJB-UHFFFAOYSA-N
XLogP3.61
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)propanoate?
The IUPAC name of ethyl 3-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)propanoate (CID 54285266) is ethyl 3-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)propanoate?
The canonical SMILES for ethyl 3-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)propanoate is CCOC(=O)C(Cc1ccc(Cl)cc1F)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of ethyl 3-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)propanoate?
The InChIKey is RTQOIJMKUKOWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O3/c1-2-26-19(25)15(9-11-7-8-12(20)10-16(11)21)17-13-5-3-4-6-14(13)18(24)23-22-17/h3-8,10,15H,2,9H2,1H3,(H,23,24).
What are the key properties of ethyl 3-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)propanoate?
ethyl 3-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)propanoate has a molecular weight of 374.80 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)propanoate is sourced from PubChem (CID 54285266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).