methyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate

C23H28O4 — CID 154656104

IUPACmethyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cc(C(C)C)c(OCC(C)C)cc2C)cc1
InChIInChI=1S/C23H28O4/c1-14(2)13-27-21-11-16(5)20(12-19(21)15(3)4)22(24)17-7-9-18(10-8-17)23(25)26-6/h7-12,14-15H,13H2,1-6H3
InChIKeyBNXUHQCKNFURSZ-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.17
Rot. Bonds7

About methyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate

methyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate (PubChem CID 154656104) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is methyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate
PubChem CID154656104
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Namemethyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cc(C(C)C)c(OCC(C)C)cc2C)cc1
InChIInChI=1S/C23H28O4/c1-14(2)13-27-21-11-16(5)20(12-19(21)15(3)4)22(24)17-7-9-18(10-8-17)23(25)26-6/h7-12,14-15H,13H2,1-6H3
InChIKeyBNXUHQCKNFURSZ-UHFFFAOYSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate with MolForge

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Related Compounds

ethane;methyl 6-[N-ethyl-2-methyl-5-(2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate
CID 145321901
methyl 3-acetyl-4-(2-methylpropoxy)benzoate
CID 97033851
methyl 4-[2,5-di(propan-2-yl)benzoyl]benzoate
CID 71377628
(3-aminophenyl)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methanone
CID 82266056
methyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 19205825
methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 1013614
methyl 4-ethoxy-3-propan-2-ylbenzoate
CID 82554090
methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
CID 169061075
4-methoxy-2-methyl-N-(2-methylpropyl)-5-propan-2-ylbenzamide
CID 83405819
methyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 7761368
4-ethoxy-2-methyl-5-propan-2-ylbenzamide
CID 82266051
4-methyl-3-(2-methylpropoxy)benzohydrazide
CID 163359289

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate?
The IUPAC name of methyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate (CID 154656104) is methyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate.
What is the SMILES notation for methyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate?
The canonical SMILES for methyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate is COC(=O)c1ccc(C(=O)c2cc(C(C)C)c(OCC(C)C)cc2C)cc1.
What is the InChIKey of methyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate?
The InChIKey is BNXUHQCKNFURSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-14(2)13-27-21-11-16(5)20(12-19(21)15(3)4)22(24)17-7-9-18(10-8-17)23(25)26-6/h7-12,14-15H,13H2,1-6H3.
What are the key properties of methyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate?
methyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate has a molecular weight of 368.47 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate is sourced from PubChem (CID 154656104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).