[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate

C26H26FNO4 — CID 42962998

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1
InChIInChI=1S/C26H26FNO4/c1-17(2)21-9-6-7-18(3)25(21)28-24(29)16-32-26(30)22-8-4-5-10-23(22)31-15-19-11-13-20(27)14-12-19/h4-14,17H,15-16H2,1-3H3,(H,28,29)
InChIKeyNAUIGVOAYKBHAS-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.63
Rot. Bonds8

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate (PubChem CID 42962998) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate
PubChem CID42962998
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1
InChIInChI=1S/C26H26FNO4/c1-17(2)21-9-6-7-18(3)25(21)28-24(29)16-32-26(30)22-8-4-5-10-23(22)31-15-19-11-13-20(27)14-12-19/h4-14,17H,15-16H2,1-3H3,(H,28,29)
InChIKeyNAUIGVOAYKBHAS-UHFFFAOYSA-N
XLogP5.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate with MolForge

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Related Compounds

2-(2-acetylphenoxy)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 112781602
2-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 7919869
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
CID 2105140
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572755
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 2116978
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2337018
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228723
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764446
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 7439920
1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 9112146
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854161
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7878208

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate (CID 42962998) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate?
The InChIKey is NAUIGVOAYKBHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4/c1-17(2)21-9-6-7-18(3)25(21)28-24(29)16-32-26(30)22-8-4-5-10-23(22)31-15-19-11-13-20(27)14-12-19/h4-14,17H,15-16H2,1-3H3,(H,28,29).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate has a molecular weight of 435.50 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 42962998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).