[cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate

C23H24FNO3 — CID 13344944

IUPAC[cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate
SMILESCc1ccc(Oc2cccc(C(C#N)OC(=O)C3C(C)(C)C3(C)CF)c2)cc1
InChIInChI=1S/C23H24FNO3/c1-15-8-10-17(11-9-15)27-18-7-5-6-16(12-18)19(13-25)28-21(26)20-22(2,3)23(20,4)14-24/h5-12,19-20H,14H2,1-4H3
InChIKeyFXXBORIVYRLXJC-UHFFFAOYSA-N
MW381.45 g/mol
LogP5.53
Rot. Bonds6

About [cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate

[cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate (PubChem CID 13344944) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is [cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate
PubChem CID13344944
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Name[cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate
SMILESCc1ccc(Oc2cccc(C(C#N)OC(=O)C3C(C)(C)C3(C)CF)c2)cc1
InChIInChI=1S/C23H24FNO3/c1-15-8-10-17(11-9-15)27-18-7-5-6-16(12-18)19(13-25)28-21(26)20-22(2,3)23(20,4)14-24/h5-12,19-20H,14H2,1-4H3
InChIKeyFXXBORIVYRLXJC-UHFFFAOYSA-N
XLogP5.53
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-[(2,3,4,5-tetrafluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]cyclopropane-1-carboxylate
CID 163837073
[cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate
CID 12953348
[cyano-[3-(2,3,4,5,6-pentadeuterio(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxyphenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 169440431
[[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate
CID 13044707
[(S)-cyano-(3-phenoxyphenyl)methyl] 4-(2,2-dichloroethenyl)-1,3-dimethylbicyclo[1.1.0]butane-2-carboxylate
CID 121419013
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 57258683
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89060339
cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 118041385
[(S)-cyano-(3-phenoxyphenyl)methyl] (3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate
CID 70593459
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 140550025

Frequently Asked Questions

What is the IUPAC name of [cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate?
The IUPAC name of [cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate (CID 13344944) is [cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate?
The canonical SMILES for [cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate is Cc1ccc(Oc2cccc(C(C#N)OC(=O)C3C(C)(C)C3(C)CF)c2)cc1.
What is the InChIKey of [cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate?
The InChIKey is FXXBORIVYRLXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3/c1-15-8-10-17(11-9-15)27-18-7-5-6-16(12-18)19(13-25)28-21(26)20-22(2,3)23(20,4)14-24/h5-12,19-20H,14H2,1-4H3.
What are the key properties of [cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate?
[cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 13344944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).