2,2-dimethyl-3-[6-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]pyridazin-3-yl]oxypropanoic acid

C27H25N3O4 — CID 57397282

IUPAC2,2-dimethyl-3-[6-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]pyridazin-3-yl]oxypropanoic acid
SMILESCc1cc(NC(=O)c2ccc3ccccc3c2)ccc1-c1ccc(OCC(C)(C)C(=O)O)nn1
InChIInChI=1S/C27H25N3O4/c1-17-14-21(28-25(31)20-9-8-18-6-4-5-7-19(18)15-20)10-11-22(17)23-12-13-24(30-29-23)34-16-27(2,3)26(32)33/h4-15H,16H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyOPCHNJMLQJWNRU-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.35
Rot. Bonds7

About 2,2-dimethyl-3-[6-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]pyridazin-3-yl]oxypropanoic acid

2,2-dimethyl-3-[6-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]pyridazin-3-yl]oxypropanoic acid (PubChem CID 57397282) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2,2-dimethyl-3-[6-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]pyridazin-3-yl]oxypropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[6-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]pyridazin-3-yl]oxypropanoic acid
PubChem CID57397282
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name2,2-dimethyl-3-[6-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]pyridazin-3-yl]oxypropanoic acid
SMILESCc1cc(NC(=O)c2ccc3ccccc3c2)ccc1-c1ccc(OCC(C)(C)C(=O)O)nn1
InChIInChI=1S/C27H25N3O4/c1-17-14-21(28-25(31)20-9-8-18-6-4-5-7-19(18)15-20)10-11-22(17)23-12-13-24(30-29-23)34-16-27(2,3)26(32)33/h4-15H,16H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyOPCHNJMLQJWNRU-UHFFFAOYSA-N
XLogP5.35
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[6-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]pyridazin-3-yl]oxypropanoic acid?
The IUPAC name of 2,2-dimethyl-3-[6-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]pyridazin-3-yl]oxypropanoic acid (CID 57397282) is 2,2-dimethyl-3-[6-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]pyridazin-3-yl]oxypropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[6-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]pyridazin-3-yl]oxypropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[6-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]pyridazin-3-yl]oxypropanoic acid is Cc1cc(NC(=O)c2ccc3ccccc3c2)ccc1-c1ccc(OCC(C)(C)C(=O)O)nn1.
What is the InChIKey of 2,2-dimethyl-3-[6-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]pyridazin-3-yl]oxypropanoic acid?
The InChIKey is OPCHNJMLQJWNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-17-14-21(28-25(31)20-9-8-18-6-4-5-7-19(18)15-20)10-11-22(17)23-12-13-24(30-29-23)34-16-27(2,3)26(32)33/h4-15H,16H2,1-3H3,(H,28,31)(H,32,33).
What are the key properties of 2,2-dimethyl-3-[6-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]pyridazin-3-yl]oxypropanoic acid?
2,2-dimethyl-3-[6-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]pyridazin-3-yl]oxypropanoic acid has a molecular weight of 455.51 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[6-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]pyridazin-3-yl]oxypropanoic acid is sourced from PubChem (CID 57397282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).