2-[[4-[6-[4-[(2,6-dichloropyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid

C36H29Cl2N3O6 — CID 20602576

IUPAC2-[[4-[6-[4-[(2,6-dichloropyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccc3cc(OC4CCC(NC(=O)c5cc(Cl)nc(Cl)c5)CC4)ccc3c2)cc1
InChIInChI=1S/C36H29Cl2N3O6/c37-32-19-24(20-33(38)41-32)35(43)39-25-9-15-27(16-10-25)47-29-14-8-22-17-28(13-7-23(22)18-29)46-26-11-5-21(6-12-26)34(42)40-31-4-2-1-3-30(31)36(44)45/h1-8,11-14,17-20,25,27H,9-10,15-16H2,(H,39,43)(H,40,42)(H,44,45)
InChIKeyZVDIMMDFBBXTRJ-UHFFFAOYSA-N
MW670.55 g/mol
LogP8.40
Rot. Bonds9

About 2-[[4-[6-[4-[(2,6-dichloropyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid

2-[[4-[6-[4-[(2,6-dichloropyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid (PubChem CID 20602576) has the molecular formula C36H29Cl2N3O6 and a molecular weight of 670.55 g/mol. Its IUPAC name is 2-[[4-[6-[4-[(2,6-dichloropyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[6-[4-[(2,6-dichloropyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid
PubChem CID20602576
Molecular FormulaC36H29Cl2N3O6
Molecular Weight670.55 g/mol
Exact Mass669.14
IUPAC Name2-[[4-[6-[4-[(2,6-dichloropyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccc3cc(OC4CCC(NC(=O)c5cc(Cl)nc(Cl)c5)CC4)ccc3c2)cc1
InChIInChI=1S/C36H29Cl2N3O6/c37-32-19-24(20-33(38)41-32)35(43)39-25-9-15-27(16-10-25)47-29-14-8-22-17-28(13-7-23(22)18-29)46-26-11-5-21(6-12-26)34(42)40-31-4-2-1-3-30(31)36(44)45/h1-8,11-14,17-20,25,27H,9-10,15-16H2,(H,39,43)(H,40,42)(H,44,45)
InChIKeyZVDIMMDFBBXTRJ-UHFFFAOYSA-N
XLogP8.40
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.55
LogP ≤ 58.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[4-[(2,6-dichloropyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-[6-[4-[(2,6-dichloropyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid (CID 20602576) is 2-[[4-[6-[4-[(2,6-dichloropyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[6-[4-[(2,6-dichloropyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[6-[4-[(2,6-dichloropyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccc3cc(OC4CCC(NC(=O)c5cc(Cl)nc(Cl)c5)CC4)ccc3c2)cc1.
What is the InChIKey of 2-[[4-[6-[4-[(2,6-dichloropyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid?
The InChIKey is ZVDIMMDFBBXTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29Cl2N3O6/c37-32-19-24(20-33(38)41-32)35(43)39-25-9-15-27(16-10-25)47-29-14-8-22-17-28(13-7-23(22)18-29)46-26-11-5-21(6-12-26)34(42)40-31-4-2-1-3-30(31)36(44)45/h1-8,11-14,17-20,25,27H,9-10,15-16H2,(H,39,43)(H,40,42)(H,44,45).
What are the key properties of 2-[[4-[6-[4-[(2,6-dichloropyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid?
2-[[4-[6-[4-[(2,6-dichloropyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid has a molecular weight of 670.55 g/mol, XLogP of 8.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[4-[(2,6-dichloropyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 20602576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).