bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-yloxypropyl] oxalate

C46H48N2O6 — CID 57152517

IUPACbis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-yloxypropyl] oxalate
SMILESCc1cccc(C(CCOc2cccc3ccccc23)(OC(=O)C(=O)OC(CCOc2cccc3ccccc23)(c2cccc(C)c2)N(C)C)N(C)C)c1
InChIInChI=1S/C46H48N2O6/c1-33-15-11-21-37(31-33)45(47(3)4,27-29-51-41-25-13-19-35-17-7-9-23-39(35)41)53-43(49)44(50)54-46(48(5)6,38-22-12-16-34(2)32-38)28-30-52-42-26-14-20-36-18-8-10-24-40(36)42/h7-26,31-32H,27-30H2,1-6H3
InChIKeyDPAXPWVBCQCPQT-UHFFFAOYSA-N
MW724.90 g/mol
LogP8.76
Rot. Bonds14

About bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-yloxypropyl] oxalate

bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-yloxypropyl] oxalate (PubChem CID 57152517) has the molecular formula C46H48N2O6 and a molecular weight of 724.90 g/mol. Its IUPAC name is bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-yloxypropyl] oxalate.

Molecular Properties

Compound Namebis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-yloxypropyl] oxalate
PubChem CID57152517
Molecular FormulaC46H48N2O6
Molecular Weight724.90 g/mol
Exact Mass724.35
IUPAC Namebis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-yloxypropyl] oxalate
SMILESCc1cccc(C(CCOc2cccc3ccccc23)(OC(=O)C(=O)OC(CCOc2cccc3ccccc23)(c2cccc(C)c2)N(C)C)N(C)C)c1
InChIInChI=1S/C46H48N2O6/c1-33-15-11-21-37(31-33)45(47(3)4,27-29-51-41-25-13-19-35-17-7-9-23-39(35)41)53-43(49)44(50)54-46(48(5)6,38-22-12-16-34(2)32-38)28-30-52-42-26-14-20-36-18-8-10-24-40(36)42/h7-26,31-32H,27-30H2,1-6H3
InChIKeyDPAXPWVBCQCPQT-UHFFFAOYSA-N
XLogP8.76
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.90
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-yloxypropyl] oxalate?
The IUPAC name of bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-yloxypropyl] oxalate (CID 57152517) is bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-yloxypropyl] oxalate.
What is the SMILES notation for bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-yloxypropyl] oxalate?
The canonical SMILES for bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-yloxypropyl] oxalate is Cc1cccc(C(CCOc2cccc3ccccc23)(OC(=O)C(=O)OC(CCOc2cccc3ccccc23)(c2cccc(C)c2)N(C)C)N(C)C)c1.
What is the InChIKey of bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-yloxypropyl] oxalate?
The InChIKey is DPAXPWVBCQCPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2O6/c1-33-15-11-21-37(31-33)45(47(3)4,27-29-51-41-25-13-19-35-17-7-9-23-39(35)41)53-43(49)44(50)54-46(48(5)6,38-22-12-16-34(2)32-38)28-30-52-42-26-14-20-36-18-8-10-24-40(36)42/h7-26,31-32H,27-30H2,1-6H3.
What are the key properties of bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-yloxypropyl] oxalate?
bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-yloxypropyl] oxalate has a molecular weight of 724.90 g/mol, XLogP of 8.76, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-yloxypropyl] oxalate is sourced from PubChem (CID 57152517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).