N-[2-[7-[4-[4-[4-(hydroxymethyl)phenyl]phenoxy]butoxy]naphthalen-1-yl]ethyl]acetamide

C31H33NO4 — CID 10163052

IUPACN-[2-[7-[4-[4-[4-(hydroxymethyl)phenyl]phenoxy]butoxy]naphthalen-1-yl]ethyl]acetamide
SMILESCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc(-c4ccc(CO)cc4)cc3)cc12
InChIInChI=1S/C31H33NO4/c1-23(34)32-18-17-28-6-4-5-27-13-16-30(21-31(27)28)36-20-3-2-19-35-29-14-11-26(12-15-29)25-9-7-24(22-33)8-10-25/h4-16,21,33H,2-3,17-20,22H2,1H3,(H,32,34)
InChIKeyVDBKGGONHKGNTE-UHFFFAOYSA-N
MW483.61 g/mol
LogP5.92
Rot. Bonds12

About N-[2-[7-[4-[4-[4-(hydroxymethyl)phenyl]phenoxy]butoxy]naphthalen-1-yl]ethyl]acetamide

N-[2-[7-[4-[4-[4-(hydroxymethyl)phenyl]phenoxy]butoxy]naphthalen-1-yl]ethyl]acetamide (PubChem CID 10163052) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is N-[2-[7-[4-[4-[4-(hydroxymethyl)phenyl]phenoxy]butoxy]naphthalen-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[7-[4-[4-[4-(hydroxymethyl)phenyl]phenoxy]butoxy]naphthalen-1-yl]ethyl]acetamide
PubChem CID10163052
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC NameN-[2-[7-[4-[4-[4-(hydroxymethyl)phenyl]phenoxy]butoxy]naphthalen-1-yl]ethyl]acetamide
SMILESCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc(-c4ccc(CO)cc4)cc3)cc12
InChIInChI=1S/C31H33NO4/c1-23(34)32-18-17-28-6-4-5-27-13-16-30(21-31(27)28)36-20-3-2-19-35-29-14-11-26(12-15-29)25-9-7-24(22-33)8-10-25/h4-16,21,33H,2-3,17-20,22H2,1H3,(H,32,34)
InChIKeyVDBKGGONHKGNTE-UHFFFAOYSA-N
XLogP5.92
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.92
H-Bond Donors ≤ 52
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-[2-[7-[4-[4-[4-(hydroxymethyl)phenyl]phenoxy]butoxy]naphthalen-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[7-[4-[4-[4-(hydroxymethyl)phenyl]phenoxy]butoxy]naphthalen-1-yl]ethyl]acetamide (CID 10163052) is N-[2-[7-[4-[4-[4-(hydroxymethyl)phenyl]phenoxy]butoxy]naphthalen-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[7-[4-[4-[4-(hydroxymethyl)phenyl]phenoxy]butoxy]naphthalen-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[7-[4-[4-[4-(hydroxymethyl)phenyl]phenoxy]butoxy]naphthalen-1-yl]ethyl]acetamide is CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc(-c4ccc(CO)cc4)cc3)cc12.
What is the InChIKey of N-[2-[7-[4-[4-[4-(hydroxymethyl)phenyl]phenoxy]butoxy]naphthalen-1-yl]ethyl]acetamide?
The InChIKey is VDBKGGONHKGNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4/c1-23(34)32-18-17-28-6-4-5-27-13-16-30(21-31(27)28)36-20-3-2-19-35-29-14-11-26(12-15-29)25-9-7-24(22-33)8-10-25/h4-16,21,33H,2-3,17-20,22H2,1H3,(H,32,34).
What are the key properties of N-[2-[7-[4-[4-[4-(hydroxymethyl)phenyl]phenoxy]butoxy]naphthalen-1-yl]ethyl]acetamide?
N-[2-[7-[4-[4-[4-(hydroxymethyl)phenyl]phenoxy]butoxy]naphthalen-1-yl]ethyl]acetamide has a molecular weight of 483.61 g/mol, XLogP of 5.92, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[4-[4-[4-(hydroxymethyl)phenyl]phenoxy]butoxy]naphthalen-1-yl]ethyl]acetamide is sourced from PubChem (CID 10163052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).