4-chloro-N-[3-(4-fluoroanilino)-1,4-dioxonaphthalen-2-yl]benzamide

C23H14ClFN2O3 — CID 4608646

IUPAC4-chloro-N-[3-(4-fluoroanilino)-1,4-dioxonaphthalen-2-yl]benzamide
SMILESO=C(NC1=C(Nc2ccc(F)cc2)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H14ClFN2O3/c24-14-7-5-13(6-8-14)23(30)27-20-19(26-16-11-9-15(25)10-12-16)21(28)17-3-1-2-4-18(17)22(20)29/h1-12,26H,(H,27,30)
InChIKeyFCYBOLGARAQDRF-UHFFFAOYSA-N
MW420.83 g/mol
LogP4.61
Rot. Bonds4

About 4-chloro-N-[3-(4-fluoroanilino)-1,4-dioxonaphthalen-2-yl]benzamide

4-chloro-N-[3-(4-fluoroanilino)-1,4-dioxonaphthalen-2-yl]benzamide (PubChem CID 4608646) has the molecular formula C23H14ClFN2O3 and a molecular weight of 420.83 g/mol. Its IUPAC name is 4-chloro-N-[3-(4-fluoroanilino)-1,4-dioxonaphthalen-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(4-fluoroanilino)-1,4-dioxonaphthalen-2-yl]benzamide
PubChem CID4608646
Molecular FormulaC23H14ClFN2O3
Molecular Weight420.83 g/mol
Exact Mass420.07
IUPAC Name4-chloro-N-[3-(4-fluoroanilino)-1,4-dioxonaphthalen-2-yl]benzamide
SMILESO=C(NC1=C(Nc2ccc(F)cc2)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H14ClFN2O3/c24-14-7-5-13(6-8-14)23(30)27-20-19(26-16-11-9-15(25)10-12-16)21(28)17-3-1-2-4-18(17)22(20)29/h1-12,26H,(H,27,30)
InChIKeyFCYBOLGARAQDRF-UHFFFAOYSA-N
XLogP4.61
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.83
LogP ≤ 54.61
H-Bond Donors ≤ 52
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 4-chloro-N-[3-(4-fluoroanilino)-1,4-dioxonaphthalen-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[3-(4-fluoroanilino)-1,4-dioxonaphthalen-2-yl]benzamide (CID 4608646) is 4-chloro-N-[3-(4-fluoroanilino)-1,4-dioxonaphthalen-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-(4-fluoroanilino)-1,4-dioxonaphthalen-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[3-(4-fluoroanilino)-1,4-dioxonaphthalen-2-yl]benzamide is O=C(NC1=C(Nc2ccc(F)cc2)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-(4-fluoroanilino)-1,4-dioxonaphthalen-2-yl]benzamide?
The InChIKey is FCYBOLGARAQDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN2O3/c24-14-7-5-13(6-8-14)23(30)27-20-19(26-16-11-9-15(25)10-12-16)21(28)17-3-1-2-4-18(17)22(20)29/h1-12,26H,(H,27,30).
What are the key properties of 4-chloro-N-[3-(4-fluoroanilino)-1,4-dioxonaphthalen-2-yl]benzamide?
4-chloro-N-[3-(4-fluoroanilino)-1,4-dioxonaphthalen-2-yl]benzamide has a molecular weight of 420.83 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(4-fluoroanilino)-1,4-dioxonaphthalen-2-yl]benzamide is sourced from PubChem (CID 4608646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).