2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy-

C31H41NO3 — CID 122566

IUPACN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide
SMILESCCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC
InChIInChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34)
InChIKeyDHEJKONKJWLHGP-UHFFFAOYSA-N
MW475.70 g/mol
LogP9.50
Rot. Bonds11

About 2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy-

2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy- (PubChem CID 122566) has the molecular formula C31H41NO3 and a molecular weight of 475.70 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy-
PubChem CID122566
Molecular FormulaC31H41NO3
Molecular Weight475.70 g/mol
Exact Mass475.31
IUPAC NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide
SMILESCCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC
InChIInChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34)
InChIKeyDHEJKONKJWLHGP-UHFFFAOYSA-N
XLogP9.50
TPSA58.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity660

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.70
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy-?
The IUPAC name of 2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy- (CID 122566) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for 2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy-?
The canonical SMILES for 2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy- is CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC.
What is the InChIKey of 2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy-?
The InChIKey is DHEJKONKJWLHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34).
What are the key properties of 2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy-?
2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy- has a molecular weight of 475.70 g/mol, XLogP of 9.50, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy- is sourced from PubChem (CID 122566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).