2-[4-oxo-3-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]phthalazin-1-yl]acetic acid

C24H17N3O4 — CID 15133837

IUPAC2-[4-oxo-3-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3cc(-c4ccccc4)ccc3o2)c(=O)c2ccccc12
InChIInChI=1S/C24H17N3O4/c28-23(29)13-19-17-8-4-5-9-18(17)24(30)27(26-19)14-22-25-20-12-16(10-11-21(20)31-22)15-6-2-1-3-7-15/h1-12H,13-14H2,(H,28,29)
InChIKeyJONPUPNUCOTQEY-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.88
Rot. Bonds5

About 2-[4-oxo-3-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]phthalazin-1-yl]acetic acid

2-[4-oxo-3-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]phthalazin-1-yl]acetic acid (PubChem CID 15133837) has the molecular formula C24H17N3O4 and a molecular weight of 411.42 g/mol. Its IUPAC name is 2-[4-oxo-3-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]phthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-3-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]phthalazin-1-yl]acetic acid
PubChem CID15133837
Molecular FormulaC24H17N3O4
Molecular Weight411.42 g/mol
Exact Mass411.12
IUPAC Name2-[4-oxo-3-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3cc(-c4ccccc4)ccc3o2)c(=O)c2ccccc12
InChIInChI=1S/C24H17N3O4/c28-23(29)13-19-17-8-4-5-9-18(17)24(30)27(26-19)14-22-25-20-12-16(10-11-21(20)31-22)15-6-2-1-3-7-15/h1-12H,13-14H2,(H,28,29)
InChIKeyJONPUPNUCOTQEY-UHFFFAOYSA-N
XLogP3.88
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]phthalazin-1-yl]acetic acid?
The IUPAC name of 2-[4-oxo-3-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]phthalazin-1-yl]acetic acid (CID 15133837) is 2-[4-oxo-3-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]phthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-3-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]phthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-3-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]phthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2nc3cc(-c4ccccc4)ccc3o2)c(=O)c2ccccc12.
What is the InChIKey of 2-[4-oxo-3-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]phthalazin-1-yl]acetic acid?
The InChIKey is JONPUPNUCOTQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O4/c28-23(29)13-19-17-8-4-5-9-18(17)24(30)27(26-19)14-22-25-20-12-16(10-11-21(20)31-22)15-6-2-1-3-7-15/h1-12H,13-14H2,(H,28,29).
What are the key properties of 2-[4-oxo-3-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]phthalazin-1-yl]acetic acid?
2-[4-oxo-3-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]phthalazin-1-yl]acetic acid has a molecular weight of 411.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]phthalazin-1-yl]acetic acid is sourced from PubChem (CID 15133837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).