(3S,4R)-6-isocyano-2,2-dimethyl-4-(6-phenylpyridazin-3-yl)oxy-3,4-dihydrochromen-3-ol

C22H19N3O3 — CID 59514816

IUPAC(3S,4R)-6-isocyano-2,2-dimethyl-4-(6-phenylpyridazin-3-yl)oxy-3,4-dihydrochromen-3-ol
SMILES[C-]#[N+]c1ccc2c(c1)[C@@H](Oc1ccc(-c3ccccc3)nn1)[C@H](O)C(C)(C)O2
InChIInChI=1S/C22H19N3O3/c1-22(2)21(26)20(16-13-15(23-3)9-11-18(16)28-22)27-19-12-10-17(24-25-19)14-7-5-4-6-8-14/h4-13,20-21,26H,1-2H3/t20-,21+/m1/s1
InChIKeyBACQTHBHYXOSSO-RTWAWAEBSA-N
MW373.41 g/mol
LogP4.35
Rot. Bonds3

About (3S,4R)-6-isocyano-2,2-dimethyl-4-(6-phenylpyridazin-3-yl)oxy-3,4-dihydrochromen-3-ol

(3S,4R)-6-isocyano-2,2-dimethyl-4-(6-phenylpyridazin-3-yl)oxy-3,4-dihydrochromen-3-ol (PubChem CID 59514816) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is (3S,4R)-6-isocyano-2,2-dimethyl-4-(6-phenylpyridazin-3-yl)oxy-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3S,4R)-6-isocyano-2,2-dimethyl-4-(6-phenylpyridazin-3-yl)oxy-3,4-dihydrochromen-3-ol
PubChem CID59514816
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name(3S,4R)-6-isocyano-2,2-dimethyl-4-(6-phenylpyridazin-3-yl)oxy-3,4-dihydrochromen-3-ol
SMILES[C-]#[N+]c1ccc2c(c1)[C@@H](Oc1ccc(-c3ccccc3)nn1)[C@H](O)C(C)(C)O2
InChIInChI=1S/C22H19N3O3/c1-22(2)21(26)20(16-13-15(23-3)9-11-18(16)28-22)27-19-12-10-17(24-25-19)14-7-5-4-6-8-14/h4-13,20-21,26H,1-2H3/t20-,21+/m1/s1
InChIKeyBACQTHBHYXOSSO-RTWAWAEBSA-N
XLogP4.35
TPSA68.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-isocyano-2,2-dimethyl-4-(6-phenylpyridazin-3-yl)oxy-3,4-dihydrochromen-3-ol?
The IUPAC name of (3S,4R)-6-isocyano-2,2-dimethyl-4-(6-phenylpyridazin-3-yl)oxy-3,4-dihydrochromen-3-ol (CID 59514816) is (3S,4R)-6-isocyano-2,2-dimethyl-4-(6-phenylpyridazin-3-yl)oxy-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3S,4R)-6-isocyano-2,2-dimethyl-4-(6-phenylpyridazin-3-yl)oxy-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3S,4R)-6-isocyano-2,2-dimethyl-4-(6-phenylpyridazin-3-yl)oxy-3,4-dihydrochromen-3-ol is [C-]#[N+]c1ccc2c(c1)[C@@H](Oc1ccc(-c3ccccc3)nn1)[C@H](O)C(C)(C)O2.
What is the InChIKey of (3S,4R)-6-isocyano-2,2-dimethyl-4-(6-phenylpyridazin-3-yl)oxy-3,4-dihydrochromen-3-ol?
The InChIKey is BACQTHBHYXOSSO-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-22(2)21(26)20(16-13-15(23-3)9-11-18(16)28-22)27-19-12-10-17(24-25-19)14-7-5-4-6-8-14/h4-13,20-21,26H,1-2H3/t20-,21+/m1/s1.
What are the key properties of (3S,4R)-6-isocyano-2,2-dimethyl-4-(6-phenylpyridazin-3-yl)oxy-3,4-dihydrochromen-3-ol?
(3S,4R)-6-isocyano-2,2-dimethyl-4-(6-phenylpyridazin-3-yl)oxy-3,4-dihydrochromen-3-ol has a molecular weight of 373.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-isocyano-2,2-dimethyl-4-(6-phenylpyridazin-3-yl)oxy-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 59514816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).