[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

C29H27F4NO3 — CID 163837073

IUPAC[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
SMILESCC1C(CC2(C)C(C(=O)OC(C#N)c3cccc(Oc4ccccc4)c3)C2(C)C)=C(F)C(F)=C(F)C1F
InChIInChI=1S/C29H27F4NO3/c1-16-20(23(31)25(33)24(32)22(16)30)14-29(4)26(28(29,2)3)27(35)37-21(15-34)17-9-8-12-19(13-17)36-18-10-6-5-7-11-18/h5-13,16,21-22,26H,14H2,1-4H3
InChIKeyOIRJGRKOOWUQFJ-UHFFFAOYSA-N
MW513.53 g/mol
LogP8.00
Rot. Bonds7

About [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

[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 (PubChem CID 163837073) has the molecular formula C29H27F4NO3 and a molecular weight of 513.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163837073
Molecular FormulaC29H27F4NO3
Molecular Weight513.53 g/mol
Exact Mass513.19
IUPAC Name[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
SMILESCC1C(CC2(C)C(C(=O)OC(C#N)c3cccc(Oc4ccccc4)c3)C2(C)C)=C(F)C(F)=C(F)C1F
InChIInChI=1S/C29H27F4NO3/c1-16-20(23(31)25(33)24(32)22(16)30)14-29(4)26(28(29,2)3)27(35)37-21(15-34)17-9-8-12-19(13-17)36-18-10-6-5-7-11-18/h5-13,16,21-22,26H,14H2,1-4H3
InChIKeyOIRJGRKOOWUQFJ-UHFFFAOYSA-N
XLogP8.00
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.53
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate
CID 13344944
[cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate
CID 12953348
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
[(S)-cyano-(3-phenoxyphenyl)methyl] 4-(2,2-dichloroethenyl)-1,3-dimethylbicyclo[1.1.0]butane-2-carboxylate
CID 121419013
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552
[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
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 121362511
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 3086172
[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70479926
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
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[(1S)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylate
CID 124596611

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1C(CC2(C)C(C(=O)OC(C#N)c3cccc(Oc4ccccc4)c3)C2(C)C)=C(F)C(F)=C(F)C1F.
What is the InChIKey of [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?
The InChIKey is OIRJGRKOOWUQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4NO3/c1-16-20(23(31)25(33)24(32)22(16)30)14-29(4)26(28(29,2)3)27(35)37-21(15-34)17-9-8-12-19(13-17)36-18-10-6-5-7-11-18/h5-13,16,21-22,26H,14H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 513.53 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163837073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).