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

C32H22Cl2N10O7 — CID 167013220

IUPAC4-[2-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2Cl)c(Cl)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C32H22Cl2N10O7/c33-20-12-18(31(47)48)24(37-29(45)22-1-3-27(41-39-22)43-8-6-35-15-43)11-17(20)5-10-51-26-14-25(19(32(49)50)13-21(26)34)38-30(46)23-2-4-28(42-40-23)44-9-7-36-16-44/h1-4,6-9,11-16H,5,10H2,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeyOFQZNXSYTQHUIT-UHFFFAOYSA-N
MW729.50 g/mol
LogP4.47
Rot. Bonds12

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

4-[2-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013220) has the molecular formula C32H22Cl2N10O7 and a molecular weight of 729.50 g/mol. Its IUPAC name is 4-[2-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013220
Molecular FormulaC32H22Cl2N10O7
Molecular Weight729.50 g/mol
Exact Mass728.10
IUPAC Name4-[2-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2Cl)c(Cl)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C32H22Cl2N10O7/c33-20-12-18(31(47)48)24(37-29(45)22-1-3-27(41-39-22)43-8-6-35-15-43)11-17(20)5-10-51-26-14-25(19(32(49)50)13-21(26)34)38-30(46)23-2-4-28(42-40-23)44-9-7-36-16-44/h1-4,6-9,11-16H,5,10H2,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeyOFQZNXSYTQHUIT-UHFFFAOYSA-N
XLogP4.47
TPSA229.23 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.50
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[2-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013220) is 4-[2-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[2-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[2-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(CCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2Cl)c(Cl)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 4-[2-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is OFQZNXSYTQHUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Cl2N10O7/c33-20-12-18(31(47)48)24(37-29(45)22-1-3-27(41-39-22)43-8-6-35-15-43)11-17(20)5-10-51-26-14-25(19(32(49)50)13-21(26)34)38-30(46)23-2-4-28(42-40-23)44-9-7-36-16-44/h1-4,6-9,11-16H,5,10H2,(H,37,45)(H,38,46)(H,47,48)(H,49,50).
What are the key properties of 4-[2-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[2-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 729.50 g/mol, XLogP of 4.47, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).