3-[4-[3-(anthracene-9-carbonyloxy)propyl]piperazin-1-yl]propyl anthracene-9-carboxylate

C40H38N2O4 — CID 11614198

IUPAC3-[4-[3-(anthracene-9-carbonyloxy)propyl]piperazin-1-yl]propyl anthracene-9-carboxylate
SMILESO=C(OCCCN1CCN(CCCOC(=O)c2c3ccccc3cc3ccccc23)CC1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C40H38N2O4/c43-39(37-33-15-5-1-11-29(33)27-30-12-2-6-16-34(30)37)45-25-9-19-41-21-23-42(24-22-41)20-10-26-46-40(44)38-35-17-7-3-13-31(35)28-32-14-4-8-18-36(32)38/h1-8,11-18,27-28H,9-10,19-26H2
InChIKeyBYMWRZOQDHSTJL-UHFFFAOYSA-N
MW610.75 g/mol
LogP7.71
Rot. Bonds10

About 3-[4-[3-(anthracene-9-carbonyloxy)propyl]piperazin-1-yl]propyl anthracene-9-carboxylate

3-[4-[3-(anthracene-9-carbonyloxy)propyl]piperazin-1-yl]propyl anthracene-9-carboxylate (PubChem CID 11614198) has the molecular formula C40H38N2O4 and a molecular weight of 610.75 g/mol. Its IUPAC name is 3-[4-[3-(anthracene-9-carbonyloxy)propyl]piperazin-1-yl]propyl anthracene-9-carboxylate.

Molecular Properties

Compound Name3-[4-[3-(anthracene-9-carbonyloxy)propyl]piperazin-1-yl]propyl anthracene-9-carboxylate
PubChem CID11614198
Molecular FormulaC40H38N2O4
Molecular Weight610.75 g/mol
Exact Mass610.28
IUPAC Name3-[4-[3-(anthracene-9-carbonyloxy)propyl]piperazin-1-yl]propyl anthracene-9-carboxylate
SMILESO=C(OCCCN1CCN(CCCOC(=O)c2c3ccccc3cc3ccccc23)CC1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C40H38N2O4/c43-39(37-33-15-5-1-11-29(33)27-30-12-2-6-16-34(30)37)45-25-9-19-41-21-23-42(24-22-41)20-10-26-46-40(44)38-35-17-7-3-13-31(35)28-32-14-4-8-18-36(32)38/h1-8,11-18,27-28H,9-10,19-26H2
InChIKeyBYMWRZOQDHSTJL-UHFFFAOYSA-N
XLogP7.71
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(anthracene-9-carbonyloxy)propyl]piperazin-1-yl]propyl anthracene-9-carboxylate?
The IUPAC name of 3-[4-[3-(anthracene-9-carbonyloxy)propyl]piperazin-1-yl]propyl anthracene-9-carboxylate (CID 11614198) is 3-[4-[3-(anthracene-9-carbonyloxy)propyl]piperazin-1-yl]propyl anthracene-9-carboxylate.
What is the SMILES notation for 3-[4-[3-(anthracene-9-carbonyloxy)propyl]piperazin-1-yl]propyl anthracene-9-carboxylate?
The canonical SMILES for 3-[4-[3-(anthracene-9-carbonyloxy)propyl]piperazin-1-yl]propyl anthracene-9-carboxylate is O=C(OCCCN1CCN(CCCOC(=O)c2c3ccccc3cc3ccccc23)CC1)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 3-[4-[3-(anthracene-9-carbonyloxy)propyl]piperazin-1-yl]propyl anthracene-9-carboxylate?
The InChIKey is BYMWRZOQDHSTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N2O4/c43-39(37-33-15-5-1-11-29(33)27-30-12-2-6-16-34(30)37)45-25-9-19-41-21-23-42(24-22-41)20-10-26-46-40(44)38-35-17-7-3-13-31(35)28-32-14-4-8-18-36(32)38/h1-8,11-18,27-28H,9-10,19-26H2.
What are the key properties of 3-[4-[3-(anthracene-9-carbonyloxy)propyl]piperazin-1-yl]propyl anthracene-9-carboxylate?
3-[4-[3-(anthracene-9-carbonyloxy)propyl]piperazin-1-yl]propyl anthracene-9-carboxylate has a molecular weight of 610.75 g/mol, XLogP of 7.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(anthracene-9-carbonyloxy)propyl]piperazin-1-yl]propyl anthracene-9-carboxylate is sourced from PubChem (CID 11614198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).