N-[4-[4-(4-butylphenoxy)naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide

C27H33NO4 — CID 162668746

IUPACN-[4-[4-(4-butylphenoxy)naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
SMILESCCCCc1ccc(Oc2ccc(CCC(CO)(CO)NC(C)=O)c3ccccc23)cc1
InChIInChI=1S/C27H33NO4/c1-3-4-7-21-10-13-23(14-11-21)32-26-15-12-22(24-8-5-6-9-25(24)26)16-17-27(18-29,19-30)28-20(2)31/h5-6,8-15,29-30H,3-4,7,16-19H2,1-2H3,(H,28,31)
InChIKeyWLJXWMXGAHINQQ-UHFFFAOYSA-N
MW435.56 g/mol
LogP4.77
Rot. Bonds11

About N-[4-[4-(4-butylphenoxy)naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide

N-[4-[4-(4-butylphenoxy)naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide (PubChem CID 162668746) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is N-[4-[4-(4-butylphenoxy)naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(4-butylphenoxy)naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
PubChem CID162668746
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC NameN-[4-[4-(4-butylphenoxy)naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
SMILESCCCCc1ccc(Oc2ccc(CCC(CO)(CO)NC(C)=O)c3ccccc23)cc1
InChIInChI=1S/C27H33NO4/c1-3-4-7-21-10-13-23(14-11-21)32-26-15-12-22(24-8-5-6-9-25(24)26)16-17-27(18-29,19-30)28-20(2)31/h5-6,8-15,29-30H,3-4,7,16-19H2,1-2H3,(H,28,31)
InChIKeyWLJXWMXGAHINQQ-UHFFFAOYSA-N
XLogP4.77
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-butylphenoxy)naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide?
The IUPAC name of N-[4-[4-(4-butylphenoxy)naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide (CID 162668746) is N-[4-[4-(4-butylphenoxy)naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide.
What is the SMILES notation for N-[4-[4-(4-butylphenoxy)naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide?
The canonical SMILES for N-[4-[4-(4-butylphenoxy)naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide is CCCCc1ccc(Oc2ccc(CCC(CO)(CO)NC(C)=O)c3ccccc23)cc1.
What is the InChIKey of N-[4-[4-(4-butylphenoxy)naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide?
The InChIKey is WLJXWMXGAHINQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-3-4-7-21-10-13-23(14-11-21)32-26-15-12-22(24-8-5-6-9-25(24)26)16-17-27(18-29,19-30)28-20(2)31/h5-6,8-15,29-30H,3-4,7,16-19H2,1-2H3,(H,28,31).
What are the key properties of N-[4-[4-(4-butylphenoxy)naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide?
N-[4-[4-(4-butylphenoxy)naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide has a molecular weight of 435.56 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-butylphenoxy)naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide is sourced from PubChem (CID 162668746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).