4-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]butanoic acid

C30H30N2O4 — CID 51031012

IUPAC4-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCn2nc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIInChI=1S/C30H30N2O4/c33-28-19-18-27(30(24-12-3-1-4-13-24)25-14-5-2-6-15-25)31-32(28)20-8-11-23-10-7-16-26(22-23)36-21-9-17-29(34)35/h1-7,10,12-16,18-19,22,30H,8-9,11,17,20-21H2,(H,34,35)
InChIKeyVMMHBVUKRFYWDE-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.30
Rot. Bonds12

About 4-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]butanoic acid

4-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]butanoic acid (PubChem CID 51031012) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]butanoic acid
PubChem CID51031012
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name4-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCn2nc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIInChI=1S/C30H30N2O4/c33-28-19-18-27(30(24-12-3-1-4-13-24)25-14-5-2-6-15-25)31-32(28)20-8-11-23-10-7-16-26(22-23)36-21-9-17-29(34)35/h1-7,10,12-16,18-19,22,30H,8-9,11,17,20-21H2,(H,34,35)
InChIKeyVMMHBVUKRFYWDE-UHFFFAOYSA-N
XLogP5.30
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]butanoic acid?
The IUPAC name of 4-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]butanoic acid (CID 51031012) is 4-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCn2nc(C(c3ccccc3)c3ccccc3)ccc2=O)c1.
What is the InChIKey of 4-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]butanoic acid?
The InChIKey is VMMHBVUKRFYWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c33-28-19-18-27(30(24-12-3-1-4-13-24)25-14-5-2-6-15-25)31-32(28)20-8-11-23-10-7-16-26(22-23)36-21-9-17-29(34)35/h1-7,10,12-16,18-19,22,30H,8-9,11,17,20-21H2,(H,34,35).
What are the key properties of 4-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]butanoic acid?
4-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]butanoic acid has a molecular weight of 482.58 g/mol, XLogP of 5.30, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]butanoic acid is sourced from PubChem (CID 51031012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).