2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

C23H14Cl6N2O3 — CID 146269473

About 2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 146269473) has the molecular formula C23H14Cl6N2O3 and a molecular weight of 579.09 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 146269473
• Molecular Formula: C23H14Cl6N2O3
• Molecular Weight: 579.09 g/mol
• Exact Mass: 575.91
• IUPAC Name: 2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: O=C(Nc1ccc(Cl)c(O)c1)c1cc(NC(=O)C2[C@@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C23H14Cl6N2O3/c24-11-5-10(6-12(25)7-11)19-20(23(19,28)29)22(34)31-13-1-3-16(26)15(8-13)21(33)30-14-2-4-17(27)18(32)9-14/h1-9,19-20,32H,(H,30,33)(H,31,34)/t19-,20?/m1/s1
• InChIKey: ORZQIITXJNKCKH-FIWHBWSRSA-N
• XLogP: 7.78
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.09
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of 2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 146269473) is 2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for 2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for 2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is O=C(Nc1ccc(Cl)c(O)c1)c1cc(NC(=O)C2[C@@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The InChIKey is ORZQIITXJNKCKH-FIWHBWSRSA-N. The full InChI is InChI=1S/C23H14Cl6N2O3/c24-11-5-10(6-12(25)7-11)19-20(23(19,28)29)22(34)31-13-1-3-16(26)15(8-13)21(33)30-14-2-4-17(27)18(32)9-14/h1-9,19-20,32H,(H,30,33)(H,31,34)/t19-,20?/m1/s1.

What are the key properties of 2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 579.09 g/mol, XLogP of 7.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 146269473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).