[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C24H25NO3 — CID 70479926

IUPAC[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1C(C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
InChIInChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20?,21-,22?/m0/s1
InChIKeyFJDPATXIBIBRIM-ORFBVSJDSA-N
MW375.47 g/mol
LogP5.83
Rot. Bonds6

About [(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 70479926) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is [(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID70479926
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1C(C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
InChIInChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20?,21-,22?/m0/s1
InChIKeyFJDPATXIBIBRIM-ORFBVSJDSA-N
XLogP5.83
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 3086172
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 121362511
[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)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 123886222
sodium;hydride;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 172999698
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate
CID 12783454
[(R)-cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87558401
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 6440557
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87193255
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3-oxo-3-phenoxyprop-1-enyl)cyclopropane-1-carboxylate
CID 54057178
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54259915

Frequently Asked Questions

What is the IUPAC name of [(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of [(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 70479926) is [(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for [(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(C)=CC1C(C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C.
What is the InChIKey of [(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is FJDPATXIBIBRIM-ORFBVSJDSA-N. The full InChI is InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20?,21-,22?/m0/s1.
What are the key properties of [(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 70479926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).