bis[2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-yl] oxalate

C32H44N2O6 — CID 70054549

IUPACbis[2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-yl] oxalate
SMILESCCCCCNCC1CCc2ccc(OC(=O)C(=O)Oc3ccc4c(c3)OC(CNCCCCC)CC4)cc2O1
InChIInChI=1S/C32H44N2O6/c1-3-5-7-17-33-21-27-15-11-23-9-13-25(19-29(23)37-27)39-31(35)32(36)40-26-14-10-24-12-16-28(38-30(24)20-26)22-34-18-8-6-4-2/h9-10,13-14,19-20,27-28,33-34H,3-8,11-12,15-18,21-22H2,1-2H3
InChIKeyGLTBOQCELPTLHR-UHFFFAOYSA-N
MW552.71 g/mol
LogP5.14
Rot. Bonds14

About bis[2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-yl] oxalate

bis[2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-yl] oxalate (PubChem CID 70054549) has the molecular formula C32H44N2O6 and a molecular weight of 552.71 g/mol. Its IUPAC name is bis[2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-yl] oxalate.

Molecular Properties

Compound Namebis[2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-yl] oxalate
PubChem CID70054549
Molecular FormulaC32H44N2O6
Molecular Weight552.71 g/mol
Exact Mass552.32
IUPAC Namebis[2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-yl] oxalate
SMILESCCCCCNCC1CCc2ccc(OC(=O)C(=O)Oc3ccc4c(c3)OC(CNCCCCC)CC4)cc2O1
InChIInChI=1S/C32H44N2O6/c1-3-5-7-17-33-21-27-15-11-23-9-13-25(19-29(23)37-27)39-31(35)32(36)40-26-14-10-24-12-16-28(38-30(24)20-26)22-34-18-8-6-4-2/h9-10,13-14,19-20,27-28,33-34H,3-8,11-12,15-18,21-22H2,1-2H3
InChIKeyGLTBOQCELPTLHR-UHFFFAOYSA-N
XLogP5.14
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-yl] oxalate?
The IUPAC name of bis[2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-yl] oxalate (CID 70054549) is bis[2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-yl] oxalate.
What is the SMILES notation for bis[2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-yl] oxalate?
The canonical SMILES for bis[2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-yl] oxalate is CCCCCNCC1CCc2ccc(OC(=O)C(=O)Oc3ccc4c(c3)OC(CNCCCCC)CC4)cc2O1.
What is the InChIKey of bis[2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-yl] oxalate?
The InChIKey is GLTBOQCELPTLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O6/c1-3-5-7-17-33-21-27-15-11-23-9-13-25(19-29(23)37-27)39-31(35)32(36)40-26-14-10-24-12-16-28(38-30(24)20-26)22-34-18-8-6-4-2/h9-10,13-14,19-20,27-28,33-34H,3-8,11-12,15-18,21-22H2,1-2H3.
What are the key properties of bis[2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-yl] oxalate?
bis[2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-yl] oxalate has a molecular weight of 552.71 g/mol, XLogP of 5.14, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-yl] oxalate is sourced from PubChem (CID 70054549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).