N-[4-[2-(2,5-dihydroxyphenyl)ethyl]phenyl]-2-(3-pentadecylphenoxy)butanamide

C39H55NO4 — CID 91746052

IUPACN-[4-[2-(2,5-dihydroxyphenyl)ethyl]phenyl]-2-(3-pentadecylphenoxy)butanamide
SMILESCCCCCCCCCCCCCCCc1cccc(OC(CC)C(=O)Nc2ccc(CCc3cc(O)ccc3O)cc2)c1
InChIInChI=1S/C39H55NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-32-19-17-20-36(29-32)44-38(4-2)39(43)40-34-25-22-31(23-26-34)21-24-33-30-35(41)27-28-37(33)42/h17,19-20,22-23,25-30,38,41-42H,3-16,18,21,24H2,1-2H3,(H,40,43)
InChIKeyAAIULYAZQIHCFI-UHFFFAOYSA-N
MW601.87 g/mol
LogP10.31
Rot. Bonds22

About N-[4-[2-(2,5-dihydroxyphenyl)ethyl]phenyl]-2-(3-pentadecylphenoxy)butanamide

N-[4-[2-(2,5-dihydroxyphenyl)ethyl]phenyl]-2-(3-pentadecylphenoxy)butanamide (PubChem CID 91746052) has the molecular formula C39H55NO4 and a molecular weight of 601.87 g/mol. Its IUPAC name is N-[4-[2-(2,5-dihydroxyphenyl)ethyl]phenyl]-2-(3-pentadecylphenoxy)butanamide.

Molecular Properties

Compound NameN-[4-[2-(2,5-dihydroxyphenyl)ethyl]phenyl]-2-(3-pentadecylphenoxy)butanamide
PubChem CID91746052
Molecular FormulaC39H55NO4
Molecular Weight601.87 g/mol
Exact Mass601.41
IUPAC NameN-[4-[2-(2,5-dihydroxyphenyl)ethyl]phenyl]-2-(3-pentadecylphenoxy)butanamide
SMILESCCCCCCCCCCCCCCCc1cccc(OC(CC)C(=O)Nc2ccc(CCc3cc(O)ccc3O)cc2)c1
InChIInChI=1S/C39H55NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-32-19-17-20-36(29-32)44-38(4-2)39(43)40-34-25-22-31(23-26-34)21-24-33-30-35(41)27-28-37(33)42/h17,19-20,22-23,25-30,38,41-42H,3-16,18,21,24H2,1-2H3,(H,40,43)
InChIKeyAAIULYAZQIHCFI-UHFFFAOYSA-N
XLogP10.31
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.87
LogP ≤ 510.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,5-dihydroxyphenyl)ethyl]phenyl]-2-(3-pentadecylphenoxy)butanamide?
The IUPAC name of N-[4-[2-(2,5-dihydroxyphenyl)ethyl]phenyl]-2-(3-pentadecylphenoxy)butanamide (CID 91746052) is N-[4-[2-(2,5-dihydroxyphenyl)ethyl]phenyl]-2-(3-pentadecylphenoxy)butanamide.
What is the SMILES notation for N-[4-[2-(2,5-dihydroxyphenyl)ethyl]phenyl]-2-(3-pentadecylphenoxy)butanamide?
The canonical SMILES for N-[4-[2-(2,5-dihydroxyphenyl)ethyl]phenyl]-2-(3-pentadecylphenoxy)butanamide is CCCCCCCCCCCCCCCc1cccc(OC(CC)C(=O)Nc2ccc(CCc3cc(O)ccc3O)cc2)c1.
What is the InChIKey of N-[4-[2-(2,5-dihydroxyphenyl)ethyl]phenyl]-2-(3-pentadecylphenoxy)butanamide?
The InChIKey is AAIULYAZQIHCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-32-19-17-20-36(29-32)44-38(4-2)39(43)40-34-25-22-31(23-26-34)21-24-33-30-35(41)27-28-37(33)42/h17,19-20,22-23,25-30,38,41-42H,3-16,18,21,24H2,1-2H3,(H,40,43).
What are the key properties of N-[4-[2-(2,5-dihydroxyphenyl)ethyl]phenyl]-2-(3-pentadecylphenoxy)butanamide?
N-[4-[2-(2,5-dihydroxyphenyl)ethyl]phenyl]-2-(3-pentadecylphenoxy)butanamide has a molecular weight of 601.87 g/mol, XLogP of 10.31, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,5-dihydroxyphenyl)ethyl]phenyl]-2-(3-pentadecylphenoxy)butanamide is sourced from PubChem (CID 91746052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).