[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-4-fluoro-3,3-bis(fluoromethyl)-2-methoxybut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C27H27F4NO4 — CID 70571963

IUPAC[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-4-fluoro-3,3-bis(fluoromethyl)-2-methoxybut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCO/C(=C/C1C(C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2)C1(C)C)C(CF)(CF)CF
InChIInChI=1S/C27H27F4NO4/c1-26(2)19(12-23(34-3)27(14-28,15-29)16-30)24(26)25(33)36-22(13-32)17-9-10-20(31)21(11-17)35-18-7-5-4-6-8-18/h4-12,19,22,24H,14-16H2,1-3H3/b23-12+
InChIKeyLCVVERBRDUHZMX-FSJBWODESA-N
MW505.51 g/mol
LogP6.42
Rot. Bonds11

About [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-4-fluoro-3,3-bis(fluoromethyl)-2-methoxybut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-4-fluoro-3,3-bis(fluoromethyl)-2-methoxybut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 70571963) has the molecular formula C27H27F4NO4 and a molecular weight of 505.51 g/mol. Its IUPAC name is [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-4-fluoro-3,3-bis(fluoromethyl)-2-methoxybut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-4-fluoro-3,3-bis(fluoromethyl)-2-methoxybut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID70571963
Molecular FormulaC27H27F4NO4
Molecular Weight505.51 g/mol
Exact Mass505.19
IUPAC Name[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-4-fluoro-3,3-bis(fluoromethyl)-2-methoxybut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCO/C(=C/C1C(C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2)C1(C)C)C(CF)(CF)CF
InChIInChI=1S/C27H27F4NO4/c1-26(2)19(12-23(34-3)27(14-28,15-29)16-30)24(26)25(33)36-22(13-32)17-9-10-20(31)21(11-17)35-18-7-5-4-6-8-18/h4-12,19,22,24H,14-16H2,1-3H3/b23-12+
InChIKeyLCVVERBRDUHZMX-FSJBWODESA-N
XLogP6.42
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.51
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-4-fluoro-3,3-bis(fluoromethyl)-2-methoxybut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-4-fluoro-3,3-bis(fluoromethyl)-2-methoxybut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 70571963) is [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-4-fluoro-3,3-bis(fluoromethyl)-2-methoxybut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-4-fluoro-3,3-bis(fluoromethyl)-2-methoxybut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-4-fluoro-3,3-bis(fluoromethyl)-2-methoxybut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CO/C(=C/C1C(C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2)C1(C)C)C(CF)(CF)CF.
What is the InChIKey of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-4-fluoro-3,3-bis(fluoromethyl)-2-methoxybut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is LCVVERBRDUHZMX-FSJBWODESA-N. The full InChI is InChI=1S/C27H27F4NO4/c1-26(2)19(12-23(34-3)27(14-28,15-29)16-30)24(26)25(33)36-22(13-32)17-9-10-20(31)21(11-17)35-18-7-5-4-6-8-18/h4-12,19,22,24H,14-16H2,1-3H3/b23-12+.
What are the key properties of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-4-fluoro-3,3-bis(fluoromethyl)-2-methoxybut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-4-fluoro-3,3-bis(fluoromethyl)-2-methoxybut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 505.51 g/mol, XLogP of 6.42, 11 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] 3-[(E)-4-fluoro-3,3-bis(fluoromethyl)-2-methoxybut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 70571963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).