N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]hexanamide

C28H43NO4 — CID 162661268

IUPACN-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]hexanamide
SMILESCCCCCCCOc1ccc(CCC(CO)(CO)NC(=O)CCCCC)c2ccccc12
InChIInChI=1S/C28H43NO4/c1-3-5-7-8-12-20-33-26-17-16-23(24-13-10-11-14-25(24)26)18-19-28(21-30,22-31)29-27(32)15-9-6-4-2/h10-11,13-14,16-17,30-31H,3-9,12,15,18-22H2,1-2H3,(H,29,32)
InChIKeyAFNLROJRDXEJFT-UHFFFAOYSA-N
MW457.66 g/mol
LogP5.54
Rot. Bonds17

About N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]hexanamide

N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]hexanamide (PubChem CID 162661268) has the molecular formula C28H43NO4 and a molecular weight of 457.66 g/mol. Its IUPAC name is N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]hexanamide.

Molecular Properties

Compound NameN-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]hexanamide
PubChem CID162661268
Molecular FormulaC28H43NO4
Molecular Weight457.66 g/mol
Exact Mass457.32
IUPAC NameN-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]hexanamide
SMILESCCCCCCCOc1ccc(CCC(CO)(CO)NC(=O)CCCCC)c2ccccc12
InChIInChI=1S/C28H43NO4/c1-3-5-7-8-12-20-33-26-17-16-23(24-13-10-11-14-25(24)26)18-19-28(21-30,22-31)29-27(32)15-9-6-4-2/h10-11,13-14,16-17,30-31H,3-9,12,15,18-22H2,1-2H3,(H,29,32)
InChIKeyAFNLROJRDXEJFT-UHFFFAOYSA-N
XLogP5.54
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]hexanamide?
The IUPAC name of N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]hexanamide (CID 162661268) is N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]hexanamide.
What is the SMILES notation for N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]hexanamide?
The canonical SMILES for N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]hexanamide is CCCCCCCOc1ccc(CCC(CO)(CO)NC(=O)CCCCC)c2ccccc12.
What is the InChIKey of N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]hexanamide?
The InChIKey is AFNLROJRDXEJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO4/c1-3-5-7-8-12-20-33-26-17-16-23(24-13-10-11-14-25(24)26)18-19-28(21-30,22-31)29-27(32)15-9-6-4-2/h10-11,13-14,16-17,30-31H,3-9,12,15,18-22H2,1-2H3,(H,29,32).
What are the key properties of N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]hexanamide?
N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]hexanamide has a molecular weight of 457.66 g/mol, XLogP of 5.54, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]hexanamide is sourced from PubChem (CID 162661268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).