[cyano-(3-phenoxyphenyl)methyl] 2,2-dichloro-1-naphthalen-2-ylcyclopropane-1-carboxylate

C28H19Cl2NO3 — CID 70561364

IUPAC[cyano-(3-phenoxyphenyl)methyl] 2,2-dichloro-1-naphthalen-2-ylcyclopropane-1-carboxylate
SMILESN#CC(OC(=O)C1(c2ccc3ccccc3c2)CC1(Cl)Cl)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H19Cl2NO3/c29-28(30)18-27(28,22-14-13-19-7-4-5-8-20(19)15-22)26(32)34-25(17-31)21-9-6-12-24(16-21)33-23-10-2-1-3-11-23/h1-16,25H,18H2
InChIKeyAFZUJMLMSCJYEZ-UHFFFAOYSA-N
MW488.37 g/mol
LogP7.26
Rot. Bonds6

About [cyano-(3-phenoxyphenyl)methyl] 2,2-dichloro-1-naphthalen-2-ylcyclopropane-1-carboxylate

[cyano-(3-phenoxyphenyl)methyl] 2,2-dichloro-1-naphthalen-2-ylcyclopropane-1-carboxylate (PubChem CID 70561364) has the molecular formula C28H19Cl2NO3 and a molecular weight of 488.37 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 2,2-dichloro-1-naphthalen-2-ylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] 2,2-dichloro-1-naphthalen-2-ylcyclopropane-1-carboxylate
PubChem CID70561364
Molecular FormulaC28H19Cl2NO3
Molecular Weight488.37 g/mol
Exact Mass487.07
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] 2,2-dichloro-1-naphthalen-2-ylcyclopropane-1-carboxylate
SMILESN#CC(OC(=O)C1(c2ccc3ccccc3c2)CC1(Cl)Cl)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H19Cl2NO3/c29-28(30)18-27(28,22-14-13-19-7-4-5-8-20(19)15-22)26(32)34-25(17-31)21-9-6-12-24(16-21)33-23-10-2-1-3-11-23/h1-16,25H,18H2
InChIKeyAFZUJMLMSCJYEZ-UHFFFAOYSA-N
XLogP7.26
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.37
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate
CID 54148851
[cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate
CID 149348364
[(S)-cyano-(3-phenoxyphenyl)methyl] 4-(2,2-dichloroethenyl)-1,3-dimethylbicyclo[1.1.0]butane-2-carboxylate
CID 121419013
[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
CID 11266404
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
[cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate
CID 70636929
[cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57255467
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
[(S)-cyano-(3-phenoxyphenyl)methyl] N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 54266452

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2,2-dichloro-1-naphthalen-2-ylcyclopropane-1-carboxylate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2,2-dichloro-1-naphthalen-2-ylcyclopropane-1-carboxylate (CID 70561364) is [cyano-(3-phenoxyphenyl)methyl] 2,2-dichloro-1-naphthalen-2-ylcyclopropane-1-carboxylate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 2,2-dichloro-1-naphthalen-2-ylcyclopropane-1-carboxylate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 2,2-dichloro-1-naphthalen-2-ylcyclopropane-1-carboxylate is N#CC(OC(=O)C1(c2ccc3ccccc3c2)CC1(Cl)Cl)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 2,2-dichloro-1-naphthalen-2-ylcyclopropane-1-carboxylate?
The InChIKey is AFZUJMLMSCJYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2NO3/c29-28(30)18-27(28,22-14-13-19-7-4-5-8-20(19)15-22)26(32)34-25(17-31)21-9-6-12-24(16-21)33-23-10-2-1-3-11-23/h1-16,25H,18H2.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 2,2-dichloro-1-naphthalen-2-ylcyclopropane-1-carboxylate?
[cyano-(3-phenoxyphenyl)methyl] 2,2-dichloro-1-naphthalen-2-ylcyclopropane-1-carboxylate has a molecular weight of 488.37 g/mol, XLogP of 7.26, 6 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-dichloro-1-naphthalen-2-ylcyclopropane-1-carboxylate is sourced from PubChem (CID 70561364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).