[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate

C26H20Cl2FNO4 — CID 54148851

IUPAC[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate
SMILESCCOc1ccc(C2(C(=O)OC(C#N)c3ccc(F)c(Oc4ccccc4)c3)CC2(Cl)Cl)cc1
InChIInChI=1S/C26H20Cl2FNO4/c1-2-32-19-11-9-18(10-12-19)25(16-26(25,27)28)24(31)34-23(15-30)17-8-13-21(29)22(14-17)33-20-6-4-3-5-7-20/h3-14,23H,2,16H2,1H3
InChIKeyOGHVJTBIFVCMKP-UHFFFAOYSA-N
MW500.35 g/mol
LogP6.64
Rot. Bonds8

About [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate

[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate (PubChem CID 54148851) has the molecular formula C26H20Cl2FNO4 and a molecular weight of 500.35 g/mol. Its IUPAC name is [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate
PubChem CID54148851
Molecular FormulaC26H20Cl2FNO4
Molecular Weight500.35 g/mol
Exact Mass499.08
IUPAC Name[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate
SMILESCCOc1ccc(C2(C(=O)OC(C#N)c3ccc(F)c(Oc4ccccc4)c3)CC2(Cl)Cl)cc1
InChIInChI=1S/C26H20Cl2FNO4/c1-2-32-19-11-9-18(10-12-19)25(16-26(25,27)28)24(31)34-23(15-30)17-8-13-21(29)22(14-17)33-20-6-4-3-5-7-20/h3-14,23H,2,16H2,1H3
InChIKeyOGHVJTBIFVCMKP-UHFFFAOYSA-N
XLogP6.64
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.35
LogP ≤ 56.64
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-(4-fluoro-3-phenoxyphenyl)methyl] acetate
CID 10107984
[cyano-(3-phenoxyphenyl)methyl] 2,2-dichloro-1-naphthalen-2-ylcyclopropane-1-carboxylate
CID 70561364
[cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate
CID 149348364
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-2-chloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 24827031
cis-[cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87498595
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-bis(trideuteriomethyl)cyclopropane-1-carboxylate
CID 170915528
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate
CID 54241750
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate
CID 23338858
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate
CID 23332415
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87863470
[(R)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88730292
trans-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]cyclopropane-1-carboxylate
CID 57184251

Frequently Asked Questions

What is the IUPAC name of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate?
The IUPAC name of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate (CID 54148851) is [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate is CCOc1ccc(C2(C(=O)OC(C#N)c3ccc(F)c(Oc4ccccc4)c3)CC2(Cl)Cl)cc1.
What is the InChIKey of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate?
The InChIKey is OGHVJTBIFVCMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2FNO4/c1-2-32-19-11-9-18(10-12-19)25(16-26(25,27)28)24(31)34-23(15-30)17-8-13-21(29)22(14-17)33-20-6-4-3-5-7-20/h3-14,23H,2,16H2,1H3.
What are the key properties of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate?
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate has a molecular weight of 500.35 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54148851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).