4-[4-[4-carboxy-3-(2-methylidenebut-3-enoylamino)phenoxy]butoxy]-2-(pyridazine-3-carbonylamino)benzoic acid;ethane

C30H32N4O8 — CID 162752147

About 4-[4-[4-carboxy-3-(2-methylidenebut-3-enoylamino)phenoxy]butoxy]-2-(pyridazine-3-carbonylamino)benzoic acid;ethane

4-[4-[4-carboxy-3-(2-methylidenebut-3-enoylamino)phenoxy]butoxy]-2-(pyridazine-3-carbonylamino)benzoic acid;ethane (PubChem CID 162752147) has the molecular formula C30H32N4O8 and a molecular weight of 576.61 g/mol. Its IUPAC name is 4-[4-[4-carboxy-3-(2-methylidenebut-3-enoylamino)phenoxy]butoxy]-2-(pyridazine-3-carbonylamino)benzoic acid;ethane.

Molecular Properties

• Compound Name: 4-[4-[4-carboxy-3-(2-methylidenebut-3-enoylamino)phenoxy]butoxy]-2-(pyridazine-3-carbonylamino)benzoic acid;ethane
• PubChem CID: 162752147
• Molecular Formula: C30H32N4O8
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.22
• IUPAC Name: 4-[4-[4-carboxy-3-(2-methylidenebut-3-enoylamino)phenoxy]butoxy]-2-(pyridazine-3-carbonylamino)benzoic acid;ethane
• SMILES: C=CC(=C)C(=O)Nc1cc(OCCCCOc2ccc(C(=O)O)c(NC(=O)c3cccnn3)c2)ccc1C(=O)O.CC
• InChI: InChI=1S/C28H26N4O8.C2H6/c1-3-17(2)25(33)30-23-15-18(8-10-20(23)27(35)36)39-13-4-5-14-40-19-9-11-21(28(37)38)24(16-19)31-26(34)22-7-6-12-29-32-22;1-2/h3,6-12,15-16H,1-2,4-5,13-14H2,(H,30,33)(H,31,34)(H,35,36)(H,37,38);1-2H3
• InChIKey: UDPIPHLRNSDEPT-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 177.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-carboxy-3-(2-methylidenebut-3-enoylamino)phenoxy]butoxy]-2-(pyridazine-3-carbonylamino)benzoic acid;ethane?

The IUPAC name of 4-[4-[4-carboxy-3-(2-methylidenebut-3-enoylamino)phenoxy]butoxy]-2-(pyridazine-3-carbonylamino)benzoic acid;ethane (CID 162752147) is 4-[4-[4-carboxy-3-(2-methylidenebut-3-enoylamino)phenoxy]butoxy]-2-(pyridazine-3-carbonylamino)benzoic acid;ethane.

What is the SMILES notation for 4-[4-[4-carboxy-3-(2-methylidenebut-3-enoylamino)phenoxy]butoxy]-2-(pyridazine-3-carbonylamino)benzoic acid;ethane?

The canonical SMILES for 4-[4-[4-carboxy-3-(2-methylidenebut-3-enoylamino)phenoxy]butoxy]-2-(pyridazine-3-carbonylamino)benzoic acid;ethane is C=CC(=C)C(=O)Nc1cc(OCCCCOc2ccc(C(=O)O)c(NC(=O)c3cccnn3)c2)ccc1C(=O)O.CC.

What is the InChIKey of 4-[4-[4-carboxy-3-(2-methylidenebut-3-enoylamino)phenoxy]butoxy]-2-(pyridazine-3-carbonylamino)benzoic acid;ethane?

The InChIKey is UDPIPHLRNSDEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O8.C2H6/c1-3-17(2)25(33)30-23-15-18(8-10-20(23)27(35)36)39-13-4-5-14-40-19-9-11-21(28(37)38)24(16-19)31-26(34)22-7-6-12-29-32-22;1-2/h3,6-12,15-16H,1-2,4-5,13-14H2,(H,30,33)(H,31,34)(H,35,36)(H,37,38);1-2H3.

What are the key properties of 4-[4-[4-carboxy-3-(2-methylidenebut-3-enoylamino)phenoxy]butoxy]-2-(pyridazine-3-carbonylamino)benzoic acid;ethane?

4-[4-[4-carboxy-3-(2-methylidenebut-3-enoylamino)phenoxy]butoxy]-2-(pyridazine-3-carbonylamino)benzoic acid;ethane has a molecular weight of 576.61 g/mol, XLogP of 5.07, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-carboxy-3-(2-methylidenebut-3-enoylamino)phenoxy]butoxy]-2-(pyridazine-3-carbonylamino)benzoic acid;ethane is sourced from PubChem (CID 162752147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).