2-[[6-[(E)-2-(4-chlorophenyl)ethenyl]imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C31H25ClN4O4 — CID 11526871

IUPAC2-[[6-[(E)-2-(4-chlorophenyl)ethenyl]imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cn2nc(/C=C/c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C31H25ClN4O4/c32-24-11-6-21(7-12-24)8-13-25-14-17-29-33-28(19-36(29)35-25)30(37)34-27(31(38)39)18-22-9-15-26(16-10-22)40-20-23-4-2-1-3-5-23/h1-17,19,27H,18,20H2,(H,34,37)(H,38,39)/b13-8+
InChIKeyCRFNZFBQPIZHDY-MDWZMJQESA-N
MW553.02 g/mol
LogP5.56
Rot. Bonds10

About 2-[[6-[(E)-2-(4-chlorophenyl)ethenyl]imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

2-[[6-[(E)-2-(4-chlorophenyl)ethenyl]imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 11526871) has the molecular formula C31H25ClN4O4 and a molecular weight of 553.02 g/mol. Its IUPAC name is 2-[[6-[(E)-2-(4-chlorophenyl)ethenyl]imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[6-[(E)-2-(4-chlorophenyl)ethenyl]imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID11526871
Molecular FormulaC31H25ClN4O4
Molecular Weight553.02 g/mol
Exact Mass552.16
IUPAC Name2-[[6-[(E)-2-(4-chlorophenyl)ethenyl]imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cn2nc(/C=C/c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C31H25ClN4O4/c32-24-11-6-21(7-12-24)8-13-25-14-17-29-33-28(19-36(29)35-25)30(37)34-27(31(38)39)18-22-9-15-26(16-10-22)40-20-23-4-2-1-3-5-23/h1-17,19,27H,18,20H2,(H,34,37)(H,38,39)/b13-8+
InChIKeyCRFNZFBQPIZHDY-MDWZMJQESA-N
XLogP5.56
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.02
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(E)-2-(4-chlorophenyl)ethenyl]imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[6-[(E)-2-(4-chlorophenyl)ethenyl]imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 11526871) is 2-[[6-[(E)-2-(4-chlorophenyl)ethenyl]imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[6-[(E)-2-(4-chlorophenyl)ethenyl]imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[6-[(E)-2-(4-chlorophenyl)ethenyl]imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cn2nc(/C=C/c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 2-[[6-[(E)-2-(4-chlorophenyl)ethenyl]imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is CRFNZFBQPIZHDY-MDWZMJQESA-N. The full InChI is InChI=1S/C31H25ClN4O4/c32-24-11-6-21(7-12-24)8-13-25-14-17-29-33-28(19-36(29)35-25)30(37)34-27(31(38)39)18-22-9-15-26(16-10-22)40-20-23-4-2-1-3-5-23/h1-17,19,27H,18,20H2,(H,34,37)(H,38,39)/b13-8+.
What are the key properties of 2-[[6-[(E)-2-(4-chlorophenyl)ethenyl]imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
2-[[6-[(E)-2-(4-chlorophenyl)ethenyl]imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 553.02 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(E)-2-(4-chlorophenyl)ethenyl]imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 11526871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).