2-[[2-[6-[6-[(4-chloro-3-nitrophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid

C31H22ClN3O7 — CID 20602421

About 2-[[2-[6-[6-[(4-chloro-3-nitrophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[6-[(4-chloro-3-nitrophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602421) has the molecular formula C31H22ClN3O7 and a molecular weight of 583.98 g/mol. Its IUPAC name is 2-[[2-[6-[6-[(4-chloro-3-nitrophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[6-[(4-chloro-3-nitrophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 20602421
• Molecular Formula: C31H22ClN3O7
• Molecular Weight: 583.98 g/mol
• Exact Mass: 583.11
• IUPAC Name: 2-[[2-[6-[6-[(4-chloro-3-nitrophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: O=C(Cc1ccc(Oc2ccc3cc(OCc4ccc(Cl)c([N+](=O)[O-])c4)ccc3c2)nc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C31H22ClN3O7/c32-26-11-5-20(13-28(26)35(39)40)18-41-23-9-7-22-16-24(10-8-21(22)15-23)42-30-12-6-19(17-33-30)14-29(36)34-27-4-2-1-3-25(27)31(37)38/h1-13,15-17H,14,18H2,(H,34,36)(H,37,38)
• InChIKey: RJJYHADZVWOBDU-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 140.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.98
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[6-[(4-chloro-3-nitrophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[6-[6-[(4-chloro-3-nitrophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602421) is 2-[[2-[6-[6-[(4-chloro-3-nitrophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[6-[6-[(4-chloro-3-nitrophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[6-[6-[(4-chloro-3-nitrophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc3cc(OCc4ccc(Cl)c([N+](=O)[O-])c4)ccc3c2)nc1)Nc1ccccc1C(=O)O.

What is the InChIKey of 2-[[2-[6-[6-[(4-chloro-3-nitrophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The InChIKey is RJJYHADZVWOBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClN3O7/c32-26-11-5-20(13-28(26)35(39)40)18-41-23-9-7-22-16-24(10-8-21(22)15-23)42-30-12-6-19(17-33-30)14-29(36)34-27-4-2-1-3-25(27)31(37)38/h1-13,15-17H,14,18H2,(H,34,36)(H,37,38).

What are the key properties of 2-[[2-[6-[6-[(4-chloro-3-nitrophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

2-[[2-[6-[6-[(4-chloro-3-nitrophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 583.98 g/mol, XLogP of 7.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[6-[(4-chloro-3-nitrophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).