2,2-difluoro-3-[1-hydroxy-4-(1-methoxy-2-methylpropoxy)naphthalene-2-carbonyl]oxy-4-methylpentanoate

C22H25F2O7- — CID 156684864

IUPAC2,2-difluoro-3-[1-hydroxy-4-(1-methoxy-2-methylpropoxy)naphthalene-2-carbonyl]oxy-4-methylpentanoate
SMILESCOC(Oc1cc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])c(O)c2ccccc12)C(C)C
InChIInChI=1S/C22H26F2O7/c1-11(2)18(22(23,24)21(27)28)31-19(26)15-10-16(30-20(29-5)12(3)4)13-8-6-7-9-14(13)17(15)25/h6-12,18,20,25H,1-5H3,(H,27,28)/p-1
InChIKeyUJCXUUQKNNWKKD-UHFFFAOYSA-M
MW439.43 g/mol
LogP3.12
Rot. Bonds9

About 2,2-difluoro-3-[1-hydroxy-4-(1-methoxy-2-methylpropoxy)naphthalene-2-carbonyl]oxy-4-methylpentanoate

2,2-difluoro-3-[1-hydroxy-4-(1-methoxy-2-methylpropoxy)naphthalene-2-carbonyl]oxy-4-methylpentanoate (PubChem CID 156684864) has the molecular formula C22H25F2O7- and a molecular weight of 439.43 g/mol. Its IUPAC name is 2,2-difluoro-3-[1-hydroxy-4-(1-methoxy-2-methylpropoxy)naphthalene-2-carbonyl]oxy-4-methylpentanoate.

Molecular Properties

Compound Name2,2-difluoro-3-[1-hydroxy-4-(1-methoxy-2-methylpropoxy)naphthalene-2-carbonyl]oxy-4-methylpentanoate
PubChem CID156684864
Molecular FormulaC22H25F2O7-
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name2,2-difluoro-3-[1-hydroxy-4-(1-methoxy-2-methylpropoxy)naphthalene-2-carbonyl]oxy-4-methylpentanoate
SMILESCOC(Oc1cc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])c(O)c2ccccc12)C(C)C
InChIInChI=1S/C22H26F2O7/c1-11(2)18(22(23,24)21(27)28)31-19(26)15-10-16(30-20(29-5)12(3)4)13-8-6-7-9-14(13)17(15)25/h6-12,18,20,25H,1-5H3,(H,27,28)/p-1
InChIKeyUJCXUUQKNNWKKD-UHFFFAOYSA-M
XLogP3.12
TPSA105.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate
CID 155617890
3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 162452113
3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 170533688
2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate
CID 162452226
3-[2-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684718
3-acetyloxy-2,2-difluoro-4-methylpentanoate
CID 164747278
2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate
CID 156684701
3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid
CID 155617916
3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684614
2-bromo-1-(1-hydroxy-4-methoxynaphthalen-2-yl)ethanone
CID 156502988
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553067
2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]carbonylbenzoyl]oxypentanoate
CID 156684893

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[1-hydroxy-4-(1-methoxy-2-methylpropoxy)naphthalene-2-carbonyl]oxy-4-methylpentanoate?
The IUPAC name of 2,2-difluoro-3-[1-hydroxy-4-(1-methoxy-2-methylpropoxy)naphthalene-2-carbonyl]oxy-4-methylpentanoate (CID 156684864) is 2,2-difluoro-3-[1-hydroxy-4-(1-methoxy-2-methylpropoxy)naphthalene-2-carbonyl]oxy-4-methylpentanoate.
What is the SMILES notation for 2,2-difluoro-3-[1-hydroxy-4-(1-methoxy-2-methylpropoxy)naphthalene-2-carbonyl]oxy-4-methylpentanoate?
The canonical SMILES for 2,2-difluoro-3-[1-hydroxy-4-(1-methoxy-2-methylpropoxy)naphthalene-2-carbonyl]oxy-4-methylpentanoate is COC(Oc1cc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])c(O)c2ccccc12)C(C)C.
What is the InChIKey of 2,2-difluoro-3-[1-hydroxy-4-(1-methoxy-2-methylpropoxy)naphthalene-2-carbonyl]oxy-4-methylpentanoate?
The InChIKey is UJCXUUQKNNWKKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26F2O7/c1-11(2)18(22(23,24)21(27)28)31-19(26)15-10-16(30-20(29-5)12(3)4)13-8-6-7-9-14(13)17(15)25/h6-12,18,20,25H,1-5H3,(H,27,28)/p-1.
What are the key properties of 2,2-difluoro-3-[1-hydroxy-4-(1-methoxy-2-methylpropoxy)naphthalene-2-carbonyl]oxy-4-methylpentanoate?
2,2-difluoro-3-[1-hydroxy-4-(1-methoxy-2-methylpropoxy)naphthalene-2-carbonyl]oxy-4-methylpentanoate has a molecular weight of 439.43 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[1-hydroxy-4-(1-methoxy-2-methylpropoxy)naphthalene-2-carbonyl]oxy-4-methylpentanoate is sourced from PubChem (CID 156684864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).