5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one

C44H72N2O4 — CID 139955664

IUPAC5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
SMILESCCCCCN(CCCCC)CCCC(=O)COCc1cccc(-c2cccc(COCC(=O)CCCN(CCCCC)CCCCC)c2)c1
InChIInChI=1S/C44H72N2O4/c1-5-9-13-27-45(28-14-10-6-2)31-19-25-43(47)37-49-35-39-21-17-23-41(33-39)42-24-18-22-40(34-42)36-50-38-44(48)26-20-32-46(29-15-11-7-3)30-16-12-8-4/h17-18,21-24,33-34H,5-16,19-20,25-32,35-38H2,1-4H3
InChIKeyIPQHJARUEZZQMW-UHFFFAOYSA-N
MW693.07 g/mol
LogP10.45
Rot. Bonds33

About 5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one

5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one (PubChem CID 139955664) has the molecular formula C44H72N2O4 and a molecular weight of 693.07 g/mol. Its IUPAC name is 5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one.

Molecular Properties

Compound Name5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
PubChem CID139955664
Molecular FormulaC44H72N2O4
Molecular Weight693.07 g/mol
Exact Mass692.55
IUPAC Name5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
SMILESCCCCCN(CCCCC)CCCC(=O)COCc1cccc(-c2cccc(COCC(=O)CCCN(CCCCC)CCCCC)c2)c1
InChIInChI=1S/C44H72N2O4/c1-5-9-13-27-45(28-14-10-6-2)31-19-25-43(47)37-49-35-39-21-17-23-41(33-39)42-24-18-22-40(34-42)36-50-38-44(48)26-20-32-46(29-15-11-7-3)30-16-12-8-4/h17-18,21-24,33-34H,5-16,19-20,25-32,35-38H2,1-4H3
InChIKeyIPQHJARUEZZQMW-UHFFFAOYSA-N
XLogP10.45
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.07
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
The IUPAC name of 5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one (CID 139955664) is 5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one.
What is the SMILES notation for 5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
The canonical SMILES for 5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one is CCCCCN(CCCCC)CCCC(=O)COCc1cccc(-c2cccc(COCC(=O)CCCN(CCCCC)CCCCC)c2)c1.
What is the InChIKey of 5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
The InChIKey is IPQHJARUEZZQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72N2O4/c1-5-9-13-27-45(28-14-10-6-2)31-19-25-43(47)37-49-35-39-21-17-23-41(33-39)42-24-18-22-40(34-42)36-50-38-44(48)26-20-32-46(29-15-11-7-3)30-16-12-8-4/h17-18,21-24,33-34H,5-16,19-20,25-32,35-38H2,1-4H3.
What are the key properties of 5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one has a molecular weight of 693.07 g/mol, XLogP of 10.45, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one is sourced from PubChem (CID 139955664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).