ethyl 4-(phthalazin-1-ylamino)benzoate

C17H15N3O2 — CID 134135258

IUPACethyl 4-(phthalazin-1-ylamino)benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc3ccccc23)cc1
InChIInChI=1S/C17H15N3O2/c1-2-22-17(21)12-7-9-14(10-8-12)19-16-15-6-4-3-5-13(15)11-18-20-16/h3-11H,2H2,1H3,(H,19,20)
InChIKeyFZXFZHFLUJFRGT-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.55
Rot. Bonds4

About ethyl 4-(phthalazin-1-ylamino)benzoate

ethyl 4-(phthalazin-1-ylamino)benzoate (PubChem CID 134135258) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is ethyl 4-(phthalazin-1-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(phthalazin-1-ylamino)benzoate
PubChem CID134135258
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Nameethyl 4-(phthalazin-1-ylamino)benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc3ccccc23)cc1
InChIInChI=1S/C17H15N3O2/c1-2-22-17(21)12-7-9-14(10-8-12)19-16-15-6-4-3-5-13(15)11-18-20-16/h3-11H,2H2,1H3,(H,19,20)
InChIKeyFZXFZHFLUJFRGT-UHFFFAOYSA-N
XLogP3.55
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(phthalazin-1-ylamino)benzoate?
The IUPAC name of ethyl 4-(phthalazin-1-ylamino)benzoate (CID 134135258) is ethyl 4-(phthalazin-1-ylamino)benzoate.
What is the SMILES notation for ethyl 4-(phthalazin-1-ylamino)benzoate?
The canonical SMILES for ethyl 4-(phthalazin-1-ylamino)benzoate is CCOC(=O)c1ccc(Nc2nncc3ccccc23)cc1.
What is the InChIKey of ethyl 4-(phthalazin-1-ylamino)benzoate?
The InChIKey is FZXFZHFLUJFRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-2-22-17(21)12-7-9-14(10-8-12)19-16-15-6-4-3-5-13(15)11-18-20-16/h3-11H,2H2,1H3,(H,19,20).
What are the key properties of ethyl 4-(phthalazin-1-ylamino)benzoate?
ethyl 4-(phthalazin-1-ylamino)benzoate has a molecular weight of 293.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(phthalazin-1-ylamino)benzoate is sourced from PubChem (CID 134135258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).