ethyl 9-(6-isocyano-2-methylchromen-2-yl)nonanoate

C22H29NO3 — CID 23377957

IUPACethyl 9-(6-isocyano-2-methylchromen-2-yl)nonanoate
SMILES[C-]#[N+]c1ccc2c(c1)C=CC(C)(CCCCCCCCC(=O)OCC)O2
InChIInChI=1S/C22H29NO3/c1-4-25-21(24)11-9-7-5-6-8-10-15-22(2)16-14-18-17-19(23-3)12-13-20(18)26-22/h12-14,16-17H,4-11,15H2,1-2H3
InChIKeyMWHKFYXBLMFJAD-UHFFFAOYSA-N
MW355.48 g/mol
LogP6.09
Rot. Bonds10

About ethyl 9-(6-isocyano-2-methylchromen-2-yl)nonanoate

ethyl 9-(6-isocyano-2-methylchromen-2-yl)nonanoate (PubChem CID 23377957) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is ethyl 9-(6-isocyano-2-methylchromen-2-yl)nonanoate.

Molecular Properties

Compound Nameethyl 9-(6-isocyano-2-methylchromen-2-yl)nonanoate
PubChem CID23377957
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Nameethyl 9-(6-isocyano-2-methylchromen-2-yl)nonanoate
SMILES[C-]#[N+]c1ccc2c(c1)C=CC(C)(CCCCCCCCC(=O)OCC)O2
InChIInChI=1S/C22H29NO3/c1-4-25-21(24)11-9-7-5-6-8-10-15-22(2)16-14-18-17-19(23-3)12-13-20(18)26-22/h12-14,16-17H,4-11,15H2,1-2H3
InChIKeyMWHKFYXBLMFJAD-UHFFFAOYSA-N
XLogP6.09
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 9-(6-isocyano-2-methylchromen-2-yl)nonanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(6-isocyano-2-methylchromen-2-yl)nonanoate?
The IUPAC name of ethyl 9-(6-isocyano-2-methylchromen-2-yl)nonanoate (CID 23377957) is ethyl 9-(6-isocyano-2-methylchromen-2-yl)nonanoate.
What is the SMILES notation for ethyl 9-(6-isocyano-2-methylchromen-2-yl)nonanoate?
The canonical SMILES for ethyl 9-(6-isocyano-2-methylchromen-2-yl)nonanoate is [C-]#[N+]c1ccc2c(c1)C=CC(C)(CCCCCCCCC(=O)OCC)O2.
What is the InChIKey of ethyl 9-(6-isocyano-2-methylchromen-2-yl)nonanoate?
The InChIKey is MWHKFYXBLMFJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-4-25-21(24)11-9-7-5-6-8-10-15-22(2)16-14-18-17-19(23-3)12-13-20(18)26-22/h12-14,16-17H,4-11,15H2,1-2H3.
What are the key properties of ethyl 9-(6-isocyano-2-methylchromen-2-yl)nonanoate?
ethyl 9-(6-isocyano-2-methylchromen-2-yl)nonanoate has a molecular weight of 355.48 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(6-isocyano-2-methylchromen-2-yl)nonanoate is sourced from PubChem (CID 23377957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).