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

C34H27ClN10O8 — CID 167013649

IUPAC4-[4-[4-carboxy-3-[(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)ccc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C34H27ClN10O8/c35-23-16-22(34(50)51)27(39-32(47)25-6-8-30(43-41-25)45-12-10-37-19-45)17-28(23)53-14-2-1-13-52-20-3-4-21(33(48)49)26(15-20)38-31(46)24-5-7-29(42-40-24)44-11-9-36-18-44/h3-12,15-19H,1-2,13-14H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51)
InChIKeySTTIEANIBQEICS-UHFFFAOYSA-N
MW739.11 g/mol
LogP4.43
Rot. Bonds15

About 4-[4-[4-carboxy-3-[(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-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013649) has the molecular formula C34H27ClN10O8 and a molecular weight of 739.11 g/mol. Its IUPAC name is 4-[4-[4-carboxy-3-[(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-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013649
Molecular FormulaC34H27ClN10O8
Molecular Weight739.11 g/mol
Exact Mass738.17
IUPAC Name4-[4-[4-carboxy-3-[(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)ccc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C34H27ClN10O8/c35-23-16-22(34(50)51)27(39-32(47)25-6-8-30(43-41-25)45-12-10-37-19-45)17-28(23)53-14-2-1-13-52-20-3-4-21(33(48)49)26(15-20)38-31(46)24-5-7-29(42-40-24)44-11-9-36-18-44/h3-12,15-19H,1-2,13-14H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51)
InChIKeySTTIEANIBQEICS-UHFFFAOYSA-N
XLogP4.43
TPSA238.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.11
LogP ≤ 54.43
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-3-[(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-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013649) is 4-[4-[4-carboxy-3-[(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-3-[(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-3-[(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)ccc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is STTIEANIBQEICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClN10O8/c35-23-16-22(34(50)51)27(39-32(47)25-6-8-30(43-41-25)45-12-10-37-19-45)17-28(23)53-14-2-1-13-52-20-3-4-21(33(48)49)26(15-20)38-31(46)24-5-7-29(42-40-24)44-11-9-36-18-44/h3-12,15-19H,1-2,13-14H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51).
What are the key properties of 4-[4-[4-carboxy-3-[(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-3-[(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 739.11 g/mol, XLogP of 4.43, 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-3-[(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 167013649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).