3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid

C17H13Cl2N3O4 — CID 155296066

IUPAC3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid
SMILESO=C(O)CCNc1cc(Cl)c(Oc2n[nH]c(=O)c3ccccc23)c(Cl)c1
InChIInChI=1S/C17H13Cl2N3O4/c18-12-7-9(20-6-5-14(23)24)8-13(19)15(12)26-17-11-4-2-1-3-10(11)16(25)21-22-17/h1-4,7-8,20H,5-6H2,(H,21,25)(H,23,24)
InChIKeyXWWHHCLZEVWYAP-UHFFFAOYSA-N
MW394.21 g/mol
LogP3.91
Rot. Bonds6

About 3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid

3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid (PubChem CID 155296066) has the molecular formula C17H13Cl2N3O4 and a molecular weight of 394.21 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid
PubChem CID155296066
Molecular FormulaC17H13Cl2N3O4
Molecular Weight394.21 g/mol
Exact Mass393.03
IUPAC Name3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid
SMILESO=C(O)CCNc1cc(Cl)c(Oc2n[nH]c(=O)c3ccccc23)c(Cl)c1
InChIInChI=1S/C17H13Cl2N3O4/c18-12-7-9(20-6-5-14(23)24)8-13(19)15(12)26-17-11-4-2-1-3-10(11)16(25)21-22-17/h1-4,7-8,20H,5-6H2,(H,21,25)(H,23,24)
InChIKeyXWWHHCLZEVWYAP-UHFFFAOYSA-N
XLogP3.91
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid (CID 155296066) is 3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid is O=C(O)CCNc1cc(Cl)c(Oc2n[nH]c(=O)c3ccccc23)c(Cl)c1.
What is the InChIKey of 3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid?
The InChIKey is XWWHHCLZEVWYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O4/c18-12-7-9(20-6-5-14(23)24)8-13(19)15(12)26-17-11-4-2-1-3-10(11)16(25)21-22-17/h1-4,7-8,20H,5-6H2,(H,21,25)(H,23,24).
What are the key properties of 3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid?
3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid has a molecular weight of 394.21 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid is sourced from PubChem (CID 155296066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).