[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide

C24H23N3O2 — CID 58424703

IUPAC[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)/C(=N/C#N)CC(C2CCOC(C)(C)C2)O3)c1
InChIInChI=1S/C24H23N3O2/c1-24(2)14-18(9-10-28-24)23-13-21(27-15-25)20-12-17(7-8-22(20)29-23)16-5-4-6-19(11-16)26-3/h4-8,11-12,18,23H,9-10,13-14H2,1-2H3/b27-21+
InChIKeyLQGCTJMCDHNNAM-SZXQPVLSSA-N
MW385.47 g/mol
LogP5.53
Rot. Bonds2

About [2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide

[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide (PubChem CID 58424703) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is [2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide.

Molecular Properties

Compound Name[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide
PubChem CID58424703
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)/C(=N/C#N)CC(C2CCOC(C)(C)C2)O3)c1
InChIInChI=1S/C24H23N3O2/c1-24(2)14-18(9-10-28-24)23-13-21(27-15-25)20-12-17(7-8-22(20)29-23)16-5-4-6-19(11-16)26-3/h4-8,11-12,18,23H,9-10,13-14H2,1-2H3/b27-21+
InChIKeyLQGCTJMCDHNNAM-SZXQPVLSSA-N
XLogP5.53
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide?
The IUPAC name of [2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide (CID 58424703) is [2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide.
What is the SMILES notation for [2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide?
The canonical SMILES for [2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide is [C-]#[N+]c1cccc(-c2ccc3c(c2)/C(=N/C#N)CC(C2CCOC(C)(C)C2)O3)c1.
What is the InChIKey of [2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide?
The InChIKey is LQGCTJMCDHNNAM-SZXQPVLSSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-24(2)14-18(9-10-28-24)23-13-21(27-15-25)20-12-17(7-8-22(20)29-23)16-5-4-6-19(11-16)26-3/h4-8,11-12,18,23H,9-10,13-14H2,1-2H3/b27-21+.
What are the key properties of [2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide?
[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide has a molecular weight of 385.47 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide is sourced from PubChem (CID 58424703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).