dimethyl 2-(tert-butylamino)-6-formyl-4H-chromene-3,4-dicarboxylate

C18H21NO6 — CID 12985853

IUPACdimethyl 2-(tert-butylamino)-6-formyl-4H-chromene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(NC(C)(C)C)Oc2ccc(C=O)cc2C1C(=O)OC
InChIInChI=1S/C18H21NO6/c1-18(2,3)19-15-14(17(22)24-5)13(16(21)23-4)11-8-10(9-20)6-7-12(11)25-15/h6-9,13,19H,1-5H3
InChIKeyPVRSYAZQKAECMV-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.92
Rot. Bonds4

About dimethyl 2-(tert-butylamino)-6-formyl-4H-chromene-3,4-dicarboxylate

dimethyl 2-(tert-butylamino)-6-formyl-4H-chromene-3,4-dicarboxylate (PubChem CID 12985853) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is dimethyl 2-(tert-butylamino)-6-formyl-4H-chromene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(tert-butylamino)-6-formyl-4H-chromene-3,4-dicarboxylate
PubChem CID12985853
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namedimethyl 2-(tert-butylamino)-6-formyl-4H-chromene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(NC(C)(C)C)Oc2ccc(C=O)cc2C1C(=O)OC
InChIInChI=1S/C18H21NO6/c1-18(2,3)19-15-14(17(22)24-5)13(16(21)23-4)11-8-10(9-20)6-7-12(11)25-15/h6-9,13,19H,1-5H3
InChIKeyPVRSYAZQKAECMV-UHFFFAOYSA-N
XLogP1.92
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 2-(tert-butylamino)-6-formyl-4H-chromene-3,4-dicarboxylate 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 dimethyl 2-(tert-butylamino)-6-formyl-4H-chromene-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(tert-butylamino)-6-formyl-4H-chromene-3,4-dicarboxylate (CID 12985853) is dimethyl 2-(tert-butylamino)-6-formyl-4H-chromene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(tert-butylamino)-6-formyl-4H-chromene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(tert-butylamino)-6-formyl-4H-chromene-3,4-dicarboxylate is COC(=O)C1=C(NC(C)(C)C)Oc2ccc(C=O)cc2C1C(=O)OC.
What is the InChIKey of dimethyl 2-(tert-butylamino)-6-formyl-4H-chromene-3,4-dicarboxylate?
The InChIKey is PVRSYAZQKAECMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-18(2,3)19-15-14(17(22)24-5)13(16(21)23-4)11-8-10(9-20)6-7-12(11)25-15/h6-9,13,19H,1-5H3.
What are the key properties of dimethyl 2-(tert-butylamino)-6-formyl-4H-chromene-3,4-dicarboxylate?
dimethyl 2-(tert-butylamino)-6-formyl-4H-chromene-3,4-dicarboxylate has a molecular weight of 347.37 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(tert-butylamino)-6-formyl-4H-chromene-3,4-dicarboxylate is sourced from PubChem (CID 12985853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).