bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] oxalate

C46H48N2O4 — CID 57151863

IUPACbis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] oxalate
SMILESCN(C)C(CCCc1cccc2ccccc12)(OC(=O)C(=O)OC(CCCc1cccc2ccccc12)(c1ccccc1)N(C)C)c1ccccc1
InChIInChI=1S/C46H48N2O4/c1-47(2)45(39-27-7-5-8-28-39,33-17-25-37-23-15-21-35-19-11-13-31-41(35)37)51-43(49)44(50)52-46(48(3)4,40-29-9-6-10-30-40)34-18-26-38-24-16-22-36-20-12-14-32-42(36)38/h5-16,19-24,27-32H,17-18,25-26,33-34H2,1-4H3
InChIKeyWRYOEBBEQKNLPJ-UHFFFAOYSA-N
MW692.90 g/mol
LogP9.25
Rot. Bonds14

About bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] oxalate

bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] oxalate (PubChem CID 57151863) has the molecular formula C46H48N2O4 and a molecular weight of 692.90 g/mol. Its IUPAC name is bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] oxalate.

Molecular Properties

Compound Namebis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] oxalate
PubChem CID57151863
Molecular FormulaC46H48N2O4
Molecular Weight692.90 g/mol
Exact Mass692.36
IUPAC Namebis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] oxalate
SMILESCN(C)C(CCCc1cccc2ccccc12)(OC(=O)C(=O)OC(CCCc1cccc2ccccc12)(c1ccccc1)N(C)C)c1ccccc1
InChIInChI=1S/C46H48N2O4/c1-47(2)45(39-27-7-5-8-28-39,33-17-25-37-23-15-21-35-19-11-13-31-41(35)37)51-43(49)44(50)52-46(48(3)4,40-29-9-6-10-30-40)34-18-26-38-24-16-22-36-20-12-14-32-42(36)38/h5-16,19-24,27-32H,17-18,25-26,33-34H2,1-4H3
InChIKeyWRYOEBBEQKNLPJ-UHFFFAOYSA-N
XLogP9.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.90
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-4-naphthalen-1-yl-1-phenylbutyl] oxalate?
The IUPAC name of bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] oxalate (CID 57151863) is bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] oxalate.
What is the SMILES notation for bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] oxalate?
The canonical SMILES for bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] oxalate is CN(C)C(CCCc1cccc2ccccc12)(OC(=O)C(=O)OC(CCCc1cccc2ccccc12)(c1ccccc1)N(C)C)c1ccccc1.
What is the InChIKey of bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] oxalate?
The InChIKey is WRYOEBBEQKNLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2O4/c1-47(2)45(39-27-7-5-8-28-39,33-17-25-37-23-15-21-35-19-11-13-31-41(35)37)51-43(49)44(50)52-46(48(3)4,40-29-9-6-10-30-40)34-18-26-38-24-16-22-36-20-12-14-32-42(36)38/h5-16,19-24,27-32H,17-18,25-26,33-34H2,1-4H3.
What are the key properties of bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] oxalate?
bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] oxalate has a molecular weight of 692.90 g/mol, XLogP of 9.25, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] oxalate is sourced from PubChem (CID 57151863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).