N-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-yl]-1-hydroxynaphthalene-2-carboxamide

C31H41NO3 — CID 70568421

IUPACN-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-yl]-1-hydroxynaphthalene-2-carboxamide
SMILESCCC(COc1ccc(C(C)(C)CC)cc1C(C)(C)CC)NC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C31H41NO3/c1-8-23(32-29(34)25-17-15-21-13-11-12-14-24(21)28(25)33)20-35-27-18-16-22(30(4,5)9-2)19-26(27)31(6,7)10-3/h11-19,23,33H,8-10,20H2,1-7H3,(H,32,34)
InChIKeyHKTGGVRDXCTUPS-UHFFFAOYSA-N
MW475.67 g/mol
LogP7.51
Rot. Bonds10

About N-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-yl]-1-hydroxynaphthalene-2-carboxamide

N-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-yl]-1-hydroxynaphthalene-2-carboxamide (PubChem CID 70568421) has the molecular formula C31H41NO3 and a molecular weight of 475.67 g/mol. Its IUPAC name is N-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-yl]-1-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-yl]-1-hydroxynaphthalene-2-carboxamide
PubChem CID70568421
Molecular FormulaC31H41NO3
Molecular Weight475.67 g/mol
Exact Mass475.31
IUPAC NameN-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-yl]-1-hydroxynaphthalene-2-carboxamide
SMILESCCC(COc1ccc(C(C)(C)CC)cc1C(C)(C)CC)NC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C31H41NO3/c1-8-23(32-29(34)25-17-15-21-13-11-12-14-24(21)28(25)33)20-35-27-18-16-22(30(4,5)9-2)19-26(27)31(6,7)10-3/h11-19,23,33H,8-10,20H2,1-7H3,(H,32,34)
InChIKeyHKTGGVRDXCTUPS-UHFFFAOYSA-N
XLogP7.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-yl]-1-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-yl]-1-hydroxynaphthalene-2-carboxamide (CID 70568421) is N-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-yl]-1-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-yl]-1-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-yl]-1-hydroxynaphthalene-2-carboxamide is CCC(COc1ccc(C(C)(C)CC)cc1C(C)(C)CC)NC(=O)c1ccc2ccccc2c1O.
What is the InChIKey of N-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-yl]-1-hydroxynaphthalene-2-carboxamide?
The InChIKey is HKTGGVRDXCTUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO3/c1-8-23(32-29(34)25-17-15-21-13-11-12-14-24(21)28(25)33)20-35-27-18-16-22(30(4,5)9-2)19-26(27)31(6,7)10-3/h11-19,23,33H,8-10,20H2,1-7H3,(H,32,34).
What are the key properties of N-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-yl]-1-hydroxynaphthalene-2-carboxamide?
N-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-yl]-1-hydroxynaphthalene-2-carboxamide has a molecular weight of 475.67 g/mol, XLogP of 7.51, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-yl]-1-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 70568421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).