bis[2-(dipropylamino)-8-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate

C46H56N2O4 — CID 67721624

IUPACbis[2-(dipropylamino)-8-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate
SMILESCCCN(CCC)C1CCc2cccc(-c3ccccc3)c2C1OC(=O)C(=O)OC1c2c(cccc2-c2ccccc2)CCC1N(CCC)CCC
InChIInChI=1S/C46H56N2O4/c1-5-29-47(30-6-2)39-27-25-35-21-15-23-37(33-17-11-9-12-18-33)41(35)43(39)51-45(49)46(50)52-44-40(48(31-7-3)32-8-4)28-26-36-22-16-24-38(42(36)44)34-19-13-10-14-20-34/h9-24,39-40,43-44H,5-8,25-32H2,1-4H3
InChIKeyZDTJCPSSUXQMLH-UHFFFAOYSA-N
MW700.96 g/mol
LogP9.76
Rot. Bonds14

About bis[2-(dipropylamino)-8-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate

bis[2-(dipropylamino)-8-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate (PubChem CID 67721624) has the molecular formula C46H56N2O4 and a molecular weight of 700.96 g/mol. Its IUPAC name is bis[2-(dipropylamino)-8-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate.

Molecular Properties

Compound Namebis[2-(dipropylamino)-8-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate
PubChem CID67721624
Molecular FormulaC46H56N2O4
Molecular Weight700.96 g/mol
Exact Mass700.42
IUPAC Namebis[2-(dipropylamino)-8-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate
SMILESCCCN(CCC)C1CCc2cccc(-c3ccccc3)c2C1OC(=O)C(=O)OC1c2c(cccc2-c2ccccc2)CCC1N(CCC)CCC
InChIInChI=1S/C46H56N2O4/c1-5-29-47(30-6-2)39-27-25-35-21-15-23-37(33-17-11-9-12-18-33)41(35)43(39)51-45(49)46(50)52-44-40(48(31-7-3)32-8-4)28-26-36-22-16-24-38(42(36)44)34-19-13-10-14-20-34/h9-24,39-40,43-44H,5-8,25-32H2,1-4H3
InChIKeyZDTJCPSSUXQMLH-UHFFFAOYSA-N
XLogP9.76
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.96
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-(dipropylamino)-8-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate?
The IUPAC name of bis[2-(dipropylamino)-8-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate (CID 67721624) is bis[2-(dipropylamino)-8-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate.
What is the SMILES notation for bis[2-(dipropylamino)-8-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate?
The canonical SMILES for bis[2-(dipropylamino)-8-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate is CCCN(CCC)C1CCc2cccc(-c3ccccc3)c2C1OC(=O)C(=O)OC1c2c(cccc2-c2ccccc2)CCC1N(CCC)CCC.
What is the InChIKey of bis[2-(dipropylamino)-8-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate?
The InChIKey is ZDTJCPSSUXQMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N2O4/c1-5-29-47(30-6-2)39-27-25-35-21-15-23-37(33-17-11-9-12-18-33)41(35)43(39)51-45(49)46(50)52-44-40(48(31-7-3)32-8-4)28-26-36-22-16-24-38(42(36)44)34-19-13-10-14-20-34/h9-24,39-40,43-44H,5-8,25-32H2,1-4H3.
What are the key properties of bis[2-(dipropylamino)-8-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate?
bis[2-(dipropylamino)-8-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate has a molecular weight of 700.96 g/mol, XLogP of 9.76, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(dipropylamino)-8-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate is sourced from PubChem (CID 67721624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).