N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methyl-2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butanamide

C32H37NO4 — CID 139538461

IUPACN-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methyl-2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butanamide
SMILESCCC(C)(Oc1ccc(C2(c3ccc(C)cc3)CCCCC2)cc1)C(=O)NCC(=O)c1ccc(O)cc1
InChIInChI=1S/C32H37NO4/c1-4-31(3,30(36)33-22-29(35)24-10-16-27(34)17-11-24)37-28-18-14-26(15-19-28)32(20-6-5-7-21-32)25-12-8-23(2)9-13-25/h8-19,34H,4-7,20-22H2,1-3H3,(H,33,36)
InChIKeyHXEBYWZBRICWTD-UHFFFAOYSA-N
MW499.65 g/mol
LogP6.50
Rot. Bonds9

About N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methyl-2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butanamide

N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methyl-2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butanamide (PubChem CID 139538461) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methyl-2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butanamide.

Molecular Properties

Compound NameN-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methyl-2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butanamide
PubChem CID139538461
Molecular FormulaC32H37NO4
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC NameN-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methyl-2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butanamide
SMILESCCC(C)(Oc1ccc(C2(c3ccc(C)cc3)CCCCC2)cc1)C(=O)NCC(=O)c1ccc(O)cc1
InChIInChI=1S/C32H37NO4/c1-4-31(3,30(36)33-22-29(35)24-10-16-27(34)17-11-24)37-28-18-14-26(15-19-28)32(20-6-5-7-21-32)25-12-8-23(2)9-13-25/h8-19,34H,4-7,20-22H2,1-3H3,(H,33,36)
InChIKeyHXEBYWZBRICWTD-UHFFFAOYSA-N
XLogP6.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methyl-2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butanamide?
The IUPAC name of N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methyl-2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butanamide (CID 139538461) is N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methyl-2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butanamide.
What is the SMILES notation for N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methyl-2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butanamide?
The canonical SMILES for N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methyl-2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butanamide is CCC(C)(Oc1ccc(C2(c3ccc(C)cc3)CCCCC2)cc1)C(=O)NCC(=O)c1ccc(O)cc1.
What is the InChIKey of N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methyl-2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butanamide?
The InChIKey is HXEBYWZBRICWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO4/c1-4-31(3,30(36)33-22-29(35)24-10-16-27(34)17-11-24)37-28-18-14-26(15-19-28)32(20-6-5-7-21-32)25-12-8-23(2)9-13-25/h8-19,34H,4-7,20-22H2,1-3H3,(H,33,36).
What are the key properties of N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methyl-2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butanamide?
N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methyl-2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butanamide has a molecular weight of 499.65 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methyl-2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butanamide is sourced from PubChem (CID 139538461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).