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

C25H28FNO4 — CID 23338858

IUPAC[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate
SMILESCC(C)CCOC1C(C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2)C1(C)C
InChIInChI=1S/C25H28FNO4/c1-16(2)12-13-29-23-22(25(23,3)4)24(28)31-21(15-27)17-10-11-19(26)20(14-17)30-18-8-6-5-7-9-18/h5-11,14,16,21-23H,12-13H2,1-4H3
InChIKeySWDFNSBZXGJAEY-UHFFFAOYSA-N
MW425.50 g/mol
LogP5.81
Rot. Bonds9

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

[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate (PubChem CID 23338858) has the molecular formula C25H28FNO4 and a molecular weight of 425.50 g/mol. Its IUPAC name is [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate
PubChem CID23338858
Molecular FormulaC25H28FNO4
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate
SMILESCC(C)CCOC1C(C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2)C1(C)C
InChIInChI=1S/C25H28FNO4/c1-16(2)12-13-29-23-22(25(23,3)4)24(28)31-21(15-27)17-10-11-19(26)20(14-17)30-18-8-6-5-7-9-18/h5-11,14,16,21-23H,12-13H2,1-4H3
InChIKeySWDFNSBZXGJAEY-UHFFFAOYSA-N
XLogP5.81
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate
CID 10107984
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-bis(trideuteriomethyl)cyclopropane-1-carboxylate
CID 170915528
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
[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
[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
trans-[cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57321559
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate
CID 13080317
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate
CID 23332415

Frequently Asked Questions

What is the IUPAC name of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate?
The IUPAC name of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate (CID 23338858) is [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate.
What is the SMILES notation for [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate?
The canonical SMILES for [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate is CC(C)CCOC1C(C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2)C1(C)C.
What is the InChIKey of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate?
The InChIKey is SWDFNSBZXGJAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO4/c1-16(2)12-13-29-23-22(25(23,3)4)24(28)31-21(15-27)17-10-11-19(26)20(14-17)30-18-8-6-5-7-9-18/h5-11,14,16,21-23H,12-13H2,1-4H3.
What are the key properties of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate?
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate has a molecular weight of 425.50 g/mol, XLogP of 5.81, 9 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-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate is sourced from PubChem (CID 23338858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).