N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-2-carboxamide

C28H19NO4 — CID 44564049

IUPACN-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-2-carboxamide
SMILESCOc1ccc(C2=C(NC(=O)c3ccc4ccccc4c3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H19NO4/c1-33-21-14-12-18(13-15-21)24-25(27(31)23-9-5-4-8-22(23)26(24)30)29-28(32)20-11-10-17-6-2-3-7-19(17)16-20/h2-16H,1H3,(H,29,32)
InChIKeyMBVGCWHBMGTOCF-UHFFFAOYSA-N
MW433.46 g/mol
LogP5.07
Rot. Bonds4

About N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-2-carboxamide

N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-2-carboxamide (PubChem CID 44564049) has the molecular formula C28H19NO4 and a molecular weight of 433.46 g/mol. Its IUPAC name is N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-2-carboxamide
PubChem CID44564049
Molecular FormulaC28H19NO4
Molecular Weight433.46 g/mol
Exact Mass433.13
IUPAC NameN-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-2-carboxamide
SMILESCOc1ccc(C2=C(NC(=O)c3ccc4ccccc4c3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H19NO4/c1-33-21-14-12-18(13-15-21)24-25(27(31)23-9-5-4-8-22(23)26(24)30)29-28(32)20-11-10-17-6-2-3-7-19(17)16-20/h2-16H,1H3,(H,29,32)
InChIKeyMBVGCWHBMGTOCF-UHFFFAOYSA-N
XLogP5.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-2-carboxamide (CID 44564049) is N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-2-carboxamide is COc1ccc(C2=C(NC(=O)c3ccc4ccccc4c3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-2-carboxamide?
The InChIKey is MBVGCWHBMGTOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NO4/c1-33-21-14-12-18(13-15-21)24-25(27(31)23-9-5-4-8-22(23)26(24)30)29-28(32)20-11-10-17-6-2-3-7-19(17)16-20/h2-16H,1H3,(H,29,32).
What are the key properties of N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-2-carboxamide?
N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-2-carboxamide has a molecular weight of 433.46 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 44564049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).