[4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate

C18H13NO4 — CID 10518794

IUPAC[4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H13NO4/c1-11(20)23-13-8-6-12(7-9-13)19-16-10-17(21)14-4-2-3-5-15(14)18(16)22/h2-10,19H,1H3
InChIKeyHCJJCDALRJNNSU-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.99
Rot. Bonds3

About [4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate

[4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate (PubChem CID 10518794) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is [4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate.

Molecular Properties

Compound Name[4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate
PubChem CID10518794
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name[4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H13NO4/c1-11(20)23-13-8-6-12(7-9-13)19-16-10-17(21)14-4-2-3-5-15(14)18(16)22/h2-10,19H,1H3
InChIKeyHCJJCDALRJNNSU-UHFFFAOYSA-N
XLogP2.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate?
The IUPAC name of [4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate (CID 10518794) is [4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate.
What is the SMILES notation for [4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate?
The canonical SMILES for [4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate is CC(=O)Oc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate?
The InChIKey is HCJJCDALRJNNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-11(20)23-13-8-6-12(7-9-13)19-16-10-17(21)14-4-2-3-5-15(14)18(16)22/h2-10,19H,1H3.
What are the key properties of [4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate?
[4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate has a molecular weight of 307.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate is sourced from PubChem (CID 10518794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).