4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phthalic acid

C23H17NO7 — CID 630612

IUPAC4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc1C(=O)O
InChIInChI=1S/C23H17NO7/c25-20-18-11-1-2-12(9-11)19(18)21(26)24(20)13-3-5-14(6-4-13)31-15-7-8-16(22(27)28)17(10-15)23(29)30/h1-8,10-12,18-19H,9H2,(H,27,28)(H,29,30)
InChIKeyYGQHLOJPSCUJAJ-UHFFFAOYSA-N
MW419.39 g/mol
LogP3.19
Rot. Bonds5

About 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phthalic acid

4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phthalic acid (PubChem CID 630612) has the molecular formula C23H17NO7 and a molecular weight of 419.39 g/mol. Its IUPAC name is 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phthalic acid
PubChem CID630612
Molecular FormulaC23H17NO7
Molecular Weight419.39 g/mol
Exact Mass419.10
IUPAC Name4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc1C(=O)O
InChIInChI=1S/C23H17NO7/c25-20-18-11-1-2-12(9-11)19(18)21(26)24(20)13-3-5-14(6-4-13)31-15-7-8-16(22(27)28)17(10-15)23(29)30/h1-8,10-12,18-19H,9H2,(H,27,28)(H,29,30)
InChIKeyYGQHLOJPSCUJAJ-UHFFFAOYSA-N
XLogP3.19
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phthalic acid?
The IUPAC name of 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phthalic acid (CID 630612) is 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phthalic acid.
What is the SMILES notation for 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phthalic acid?
The canonical SMILES for 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phthalic acid is O=C(O)c1ccc(Oc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc1C(=O)O.
What is the InChIKey of 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phthalic acid?
The InChIKey is YGQHLOJPSCUJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO7/c25-20-18-11-1-2-12(9-11)19(18)21(26)24(20)13-3-5-14(6-4-13)31-15-7-8-16(22(27)28)17(10-15)23(29)30/h1-8,10-12,18-19H,9H2,(H,27,28)(H,29,30).
What are the key properties of 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phthalic acid?
4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phthalic acid has a molecular weight of 419.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phthalic acid is sourced from PubChem (CID 630612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).