(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate

C15H14F4O4 — CID 19351655

IUPAC(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOc1c(F)c(F)c(COC(=O)C2C(C=O)C2(C)C)c(F)c1F
InChIInChI=1S/C15H14F4O4/c1-15(2)7(4-20)8(15)14(21)23-5-6-9(16)11(18)13(22-3)12(19)10(6)17/h4,7-8H,5H2,1-3H3
InChIKeyBEAXSJNNMVXLOS-UHFFFAOYSA-N
MW334.27 g/mol
LogP2.77
Rot. Bonds5

About (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate

(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 19351655) has the molecular formula C15H14F4O4 and a molecular weight of 334.27 g/mol. Its IUPAC name is (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID19351655
Molecular FormulaC15H14F4O4
Molecular Weight334.27 g/mol
Exact Mass334.08
IUPAC Name(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOc1c(F)c(F)c(COC(=O)C2C(C=O)C2(C)C)c(F)c1F
InChIInChI=1S/C15H14F4O4/c1-15(2)7(4-20)8(15)14(21)23-5-6-9(16)11(18)13(22-3)12(19)10(6)17/h4,7-8H,5H2,1-3H3
InChIKeyBEAXSJNNMVXLOS-UHFFFAOYSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15510035
(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 2,2-dimethyl-3-(2-methyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate
CID 74019562
trans-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139924676
cis-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1S,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 150247491
cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
CID 23730914
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 15515195
cis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 11738994
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 15515189
trans-(2,3,5,6-tetrafluoro-4-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88661930
(2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88741315
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 175504935
cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 90376918

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate (CID 19351655) is (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate is COc1c(F)c(F)c(COC(=O)C2C(C=O)C2(C)C)c(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is BEAXSJNNMVXLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4O4/c1-15(2)7(4-20)8(15)14(21)23-5-6-9(16)11(18)13(22-3)12(19)10(6)17/h4,7-8H,5H2,1-3H3.
What are the key properties of (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 334.27 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 19351655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).