(5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate

C18H18F2O3 — CID 2461110

IUPAC(5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate
SMILESCc1ccc(C(C)C)c(OC(=O)c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C18H18F2O3/c1-11(2)15-9-4-12(3)10-16(15)23-17(21)13-5-7-14(8-6-13)22-18(19)20/h4-11,18H,1-3H3
InChIKeyAIFFPYSPSXEZFY-UHFFFAOYSA-N
MW320.34 g/mol
LogP4.94
Rot. Bonds5

About (5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate

(5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate (PubChem CID 2461110) has the molecular formula C18H18F2O3 and a molecular weight of 320.34 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate
PubChem CID2461110
Molecular FormulaC18H18F2O3
Molecular Weight320.34 g/mol
Exact Mass320.12
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate
SMILESCc1ccc(C(C)C)c(OC(=O)c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C18H18F2O3/c1-11(2)15-9-4-12(3)10-16(15)23-17(21)13-5-7-14(8-6-13)22-18(19)20/h4-11,18H,1-3H3
InChIKeyAIFFPYSPSXEZFY-UHFFFAOYSA-N
XLogP4.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-4-methylphenyl) 4-(difluoromethoxy)benzoate
CID 78780409
N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5174343
(5-methyl-2-propan-2-ylphenyl) 3-iodo-4-methoxybenzoate
CID 23010933
methyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 7761368
(5-methyl-2-propan-2-ylphenyl) (Z)-2-methylbut-2-enoate
CID 24862589
(3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate
CID 23240007
[2-(4-ethoxybenzoyl)oxy-4-methylphenyl] 4-ethoxybenzoate
CID 89316191
ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144
[4-(difluoromethoxy)phenyl]-(2,4-dimethylphenyl)methanol
CID 61100942
N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propan-2-yloxybenzohydrazide
CID 4952125
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
N-[4-(difluoromethoxy)-2-methylphenyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19456726

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate (CID 2461110) is (5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate is Cc1ccc(C(C)C)c(OC(=O)c2ccc(OC(F)F)cc2)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate?
The InChIKey is AIFFPYSPSXEZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O3/c1-11(2)15-9-4-12(3)10-16(15)23-17(21)13-5-7-14(8-6-13)22-18(19)20/h4-11,18H,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate?
(5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate has a molecular weight of 320.34 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 2461110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).