(4-fluoro-3-phenoxyphenyl)methyl 3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate

C24H26FNO4 — CID 88710022

IUPAC(4-fluoro-3-phenoxyphenyl)methyl 3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(/C=N/OCC2CC2)C1C(=O)OCc1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C24H26FNO4/c1-24(2)19(13-26-29-15-16-8-9-16)22(24)23(27)28-14-17-10-11-20(25)21(12-17)30-18-6-4-3-5-7-18/h3-7,10-13,16,19,22H,8-9,14-15H2,1-2H3/b26-13+
InChIKeyGSJYWONZRLHETP-LGJNPRDNSA-N
MW411.47 g/mol
LogP5.35
Rot. Bonds9

About (4-fluoro-3-phenoxyphenyl)methyl 3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate

(4-fluoro-3-phenoxyphenyl)methyl 3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88710022) has the molecular formula C24H26FNO4 and a molecular weight of 411.47 g/mol. Its IUPAC name is (4-fluoro-3-phenoxyphenyl)methyl 3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(4-fluoro-3-phenoxyphenyl)methyl 3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88710022
Molecular FormulaC24H26FNO4
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name(4-fluoro-3-phenoxyphenyl)methyl 3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(/C=N/OCC2CC2)C1C(=O)OCc1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C24H26FNO4/c1-24(2)19(13-26-29-15-16-8-9-16)22(24)23(27)28-14-17-10-11-20(25)21(12-17)30-18-6-4-3-5-7-18/h3-7,10-13,16,19,22H,8-9,14-15H2,1-2H3/b26-13+
InChIKeyGSJYWONZRLHETP-LGJNPRDNSA-N
XLogP5.35
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.47
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88742789
cis-(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylpropoxyiminomethyl)cyclopropane-1-carboxylate
CID 54261640
cis-(3-phenylsulfanylphenyl)methyl (1R,3R)-3-(2,2-dimethylpropoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54112693
3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
CID 54325367
[4-fluoro-3-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88735594
(4-fluoro-3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-2-cyclopropylacetate
CID 54515227
(1R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 173438967
3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride;(3-phenoxyphenyl)methanol;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 157120524
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate
CID 70518731
[3-(4-fluorophenoxy)phenyl]methyl 3-[2-(2-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 165340435
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671
trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57018271

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-phenoxyphenyl)methyl 3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (4-fluoro-3-phenoxyphenyl)methyl 3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 88710022) is (4-fluoro-3-phenoxyphenyl)methyl 3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (4-fluoro-3-phenoxyphenyl)methyl 3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (4-fluoro-3-phenoxyphenyl)methyl 3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(/C=N/OCC2CC2)C1C(=O)OCc1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of (4-fluoro-3-phenoxyphenyl)methyl 3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is GSJYWONZRLHETP-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H26FNO4/c1-24(2)19(13-26-29-15-16-8-9-16)22(24)23(27)28-14-17-10-11-20(25)21(12-17)30-18-6-4-3-5-7-18/h3-7,10-13,16,19,22H,8-9,14-15H2,1-2H3/b26-13+.
What are the key properties of (4-fluoro-3-phenoxyphenyl)methyl 3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate?
(4-fluoro-3-phenoxyphenyl)methyl 3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 411.47 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-phenoxyphenyl)methyl 3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88710022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).