N-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide

C26H31NO4 — CID 140639211

IUPACN-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide
SMILESCCCCCCCC(=O)NC1(c2ccc(C(C)C)cc2O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H31NO4/c1-4-5-6-7-8-13-23(29)27-26(21-15-14-18(17(2)3)16-22(21)28)24(30)19-11-9-10-12-20(19)25(26)31/h9-12,14-17,28H,4-8,13H2,1-3H3,(H,27,29)
InChIKeyGTRRIHCOBLOIMJ-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.27
Rot. Bonds9

About N-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide

N-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide (PubChem CID 140639211) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide.

Molecular Properties

Compound NameN-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide
PubChem CID140639211
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC NameN-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide
SMILESCCCCCCCC(=O)NC1(c2ccc(C(C)C)cc2O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H31NO4/c1-4-5-6-7-8-13-23(29)27-26(21-15-14-18(17(2)3)16-22(21)28)24(30)19-11-9-10-12-20(19)25(26)31/h9-12,14-17,28H,4-8,13H2,1-3H3,(H,27,29)
InChIKeyGTRRIHCOBLOIMJ-UHFFFAOYSA-N
XLogP5.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid
CID 172692431
2-[2-[4-amino-2-(heptanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]heptanoic acid
CID 172857555
2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid
CID 172683750
[2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate
CID 71477751
[2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron
CID 159565640
[2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate
CID 138714422
N-(2-methyl-5-propan-2-ylphenyl)octanamide
CID 4069709
N-(1-naphthalen-2-ylethyl)hexanamide
CID 112762295
2-azido-2-(2-hydroxy-4-propan-2-ylphenyl)indene-1,3-dione
CID 71477291
[2-(2-acetamido-1,3-dioxoinden-2-yl)-5-propan-2-ylphenyl] phenyl carbonate
CID 71478171
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]cyclopropanecarboxamide
CID 71477294

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide?
The IUPAC name of N-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide (CID 140639211) is N-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide.
What is the SMILES notation for N-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide?
The canonical SMILES for N-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide is CCCCCCCC(=O)NC1(c2ccc(C(C)C)cc2O)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide?
The InChIKey is GTRRIHCOBLOIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-4-5-6-7-8-13-23(29)27-26(21-15-14-18(17(2)3)16-22(21)28)24(30)19-11-9-10-12-20(19)25(26)31/h9-12,14-17,28H,4-8,13H2,1-3H3,(H,27,29).
What are the key properties of N-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide?
N-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide has a molecular weight of 421.54 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide is sourced from PubChem (CID 140639211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).