2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate

C17H21F2O5- — CID 156684701

IUPAC2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate
SMILESCC(C)C(OC(=O)c1ccc(OC(C)(C)C)cc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C17H22F2O5/c1-10(2)13(17(18,19)15(21)22)23-14(20)11-6-8-12(9-7-11)24-16(3,4)5/h6-10,13H,1-5H3,(H,21,22)/p-1
InChIKeyHXHABKWSDBZTKR-UHFFFAOYSA-M
MW343.35 g/mol
LogP2.43
Rot. Bonds6

About 2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate

2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate (PubChem CID 156684701) has the molecular formula C17H21F2O5- and a molecular weight of 343.35 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate
PubChem CID156684701
Molecular FormulaC17H21F2O5-
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate
SMILESCC(C)C(OC(=O)c1ccc(OC(C)(C)C)cc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C17H22F2O5/c1-10(2)13(17(18,19)15(21)22)23-14(20)11-6-8-12(9-7-11)24-16(3,4)5/h6-10,13H,1-5H3,(H,21,22)/p-1
InChIKeyHXHABKWSDBZTKR-UHFFFAOYSA-M
XLogP2.43
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684706
3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684711
2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate
CID 156684624
3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 170533688
3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684614
2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid
CID 171599764
2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]carbonylbenzoyl]oxypentanoate
CID 156684893
2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate
CID 155617890
3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclohexylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclopentylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(3-methylpentan-3-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2-phenylpropan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,3-trimethylbutan-2-yloxy)benzoyl]oxypentanoate;3-[4-(2,3-dimethylbutan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 161332725
3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 176831552
2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
CID 146005397
[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]phenyl]-(4-propan-2-ylphenyl)methanone
CID 145003434

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate?
The IUPAC name of 2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate (CID 156684701) is 2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate?
The canonical SMILES for 2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate is CC(C)C(OC(=O)c1ccc(OC(C)(C)C)cc1)C(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate?
The InChIKey is HXHABKWSDBZTKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22F2O5/c1-10(2)13(17(18,19)15(21)22)23-14(20)11-6-8-12(9-7-11)24-16(3,4)5/h6-10,13H,1-5H3,(H,21,22)/p-1.
What are the key properties of 2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate?
2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate has a molecular weight of 343.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate is sourced from PubChem (CID 156684701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).