[cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate

C28H26ClNO4 — CID 149348364

IUPAC[cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate
SMILESCCOc1ccc(C2(C(=O)OC(C#N)c3cccc(Oc4ccccc4)c3)CC2(C)Cl)c(C)c1
InChIInChI=1S/C28H26ClNO4/c1-4-32-22-13-14-24(19(2)15-22)28(18-27(28,3)29)26(31)34-25(17-30)20-9-8-12-23(16-20)33-21-10-6-5-7-11-21/h5-16,25H,4,18H2,1-3H3
InChIKeyYFNBOKNPGUKFCI-UHFFFAOYSA-N
MW475.97 g/mol
LogP6.63
Rot. Bonds8

About [cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate

[cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate (PubChem CID 149348364) has the molecular formula C28H26ClNO4 and a molecular weight of 475.97 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate
PubChem CID149348364
Molecular FormulaC28H26ClNO4
Molecular Weight475.97 g/mol
Exact Mass475.16
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate
SMILESCCOc1ccc(C2(C(=O)OC(C#N)c3cccc(Oc4ccccc4)c3)CC2(C)Cl)c(C)c1
InChIInChI=1S/C28H26ClNO4/c1-4-32-22-13-14-24(19(2)15-22)28(18-27(28,3)29)26(31)34-25(17-30)20-9-8-12-23(16-20)33-21-10-6-5-7-11-21/h5-16,25H,4,18H2,1-3H3
InChIKeyYFNBOKNPGUKFCI-UHFFFAOYSA-N
XLogP6.63
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.97
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 141003644
[cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57255467
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555
[cyano-(3-phenoxyphenyl)methyl] 2,2-dichloro-1-naphthalen-2-ylcyclopropane-1-carboxylate
CID 70561364
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate
CID 54148851
[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
CID 11266404
[(S)-cyano-(3-phenoxyphenyl)methyl] 4-(2,2-dichloroethenyl)-1,3-dimethylbicyclo[1.1.0]butane-2-carboxylate
CID 121419013
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89060339
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 140550025
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
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate (CID 149348364) is [cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate is CCOc1ccc(C2(C(=O)OC(C#N)c3cccc(Oc4ccccc4)c3)CC2(C)Cl)c(C)c1.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate?
The InChIKey is YFNBOKNPGUKFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO4/c1-4-32-22-13-14-24(19(2)15-22)28(18-27(28,3)29)26(31)34-25(17-30)20-9-8-12-23(16-20)33-21-10-6-5-7-11-21/h5-16,25H,4,18H2,1-3H3.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate?
[cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate has a molecular weight of 475.97 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 149348364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).