4-[4-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

C34H26Cl2N10O8 — CID 167013363

IUPAC4-[4-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(OCCCCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2Cl)c(Cl)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C34H26Cl2N10O8/c35-21-13-19(33(49)50)25(39-31(47)23-3-5-29(43-41-23)45-9-7-37-17-45)15-27(21)53-11-1-2-12-54-28-16-26(20(34(51)52)14-22(28)36)40-32(48)24-4-6-30(44-42-24)46-10-8-38-18-46/h3-10,13-18H,1-2,11-12H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyCKBXXLIHOOJTEW-UHFFFAOYSA-N
MW773.55 g/mol
LogP5.08
Rot. Bonds15

About 4-[4-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

4-[4-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013363) has the molecular formula C34H26Cl2N10O8 and a molecular weight of 773.55 g/mol. Its IUPAC name is 4-[4-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013363
Molecular FormulaC34H26Cl2N10O8
Molecular Weight773.55 g/mol
Exact Mass772.13
IUPAC Name4-[4-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(OCCCCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2Cl)c(Cl)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C34H26Cl2N10O8/c35-21-13-19(33(49)50)25(39-31(47)23-3-5-29(43-41-23)45-9-7-37-17-45)15-27(21)53-11-1-2-12-54-28-16-26(20(34(51)52)14-22(28)36)40-32(48)24-4-6-30(44-42-24)46-10-8-38-18-46/h3-10,13-18H,1-2,11-12H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyCKBXXLIHOOJTEW-UHFFFAOYSA-N
XLogP5.08
TPSA238.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.55
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[4-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013363) is 4-[4-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[4-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[4-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(OCCCCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2Cl)c(Cl)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 4-[4-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is CKBXXLIHOOJTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26Cl2N10O8/c35-21-13-19(33(49)50)25(39-31(47)23-3-5-29(43-41-23)45-9-7-37-17-45)15-27(21)53-11-1-2-12-54-28-16-26(20(34(51)52)14-22(28)36)40-32(48)24-4-6-30(44-42-24)46-10-8-38-18-46/h3-10,13-18H,1-2,11-12H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52).
What are the key properties of 4-[4-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[4-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 773.55 g/mol, XLogP of 5.08, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).