trans-[(R)-(4-fluoro-3-phenoxyphenyl)-phenylmethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C27H23Cl2FO3 — CID 87946178

IUPACtrans-[(R)-(4-fluoro-3-phenoxyphenyl)-phenylmethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)O[C@H](c2ccccc2)c2ccc(F)c(Oc3ccccc3)c2)[C@@H]1C=C(Cl)Cl
InChIInChI=1S/C27H23Cl2FO3/c1-27(2)20(16-23(28)29)24(27)26(31)33-25(17-9-5-3-6-10-17)18-13-14-21(30)22(15-18)32-19-11-7-4-8-12-19/h3-16,20,24-25H,1-2H3/t20-,24-,25+/m0/s1
InChIKeyCDCJNOLSKGHEKO-KSNOWIBYSA-N
MW485.38 g/mol
LogP7.84
Rot. Bonds7

About trans-[(R)-(4-fluoro-3-phenoxyphenyl)-phenylmethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-[(R)-(4-fluoro-3-phenoxyphenyl)-phenylmethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 87946178) has the molecular formula C27H23Cl2FO3 and a molecular weight of 485.38 g/mol. Its IUPAC name is trans-[(R)-(4-fluoro-3-phenoxyphenyl)-phenylmethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(R)-(4-fluoro-3-phenoxyphenyl)-phenylmethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID87946178
Molecular FormulaC27H23Cl2FO3
Molecular Weight485.38 g/mol
Exact Mass484.10
IUPAC Nametrans-[(R)-(4-fluoro-3-phenoxyphenyl)-phenylmethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)O[C@H](c2ccccc2)c2ccc(F)c(Oc3ccccc3)c2)[C@@H]1C=C(Cl)Cl
InChIInChI=1S/C27H23Cl2FO3/c1-27(2)20(16-23(28)29)24(27)26(31)33-25(17-9-5-3-6-10-17)18-13-14-21(30)22(15-18)32-19-11-7-4-8-12-19/h3-16,20,24-25H,1-2H3/t20-,24-,25+/m0/s1
InChIKeyCDCJNOLSKGHEKO-KSNOWIBYSA-N
XLogP7.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.38
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze trans-[(R)-(4-fluoro-3-phenoxyphenyl)-phenylmethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-bis(trideuteriomethyl)cyclopropane-1-carboxylate
CID 170915528
[(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)-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-[(E)-4-fluoro-3,3-bis(fluoromethyl)-2-methoxybut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 70571963
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
trans-[cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57321559
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
cis-[(1R)-2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;cis-[(1S)-2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 169435500
trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 169436797
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87863470

Frequently Asked Questions

What is the IUPAC name of trans-[(R)-(4-fluoro-3-phenoxyphenyl)-phenylmethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(R)-(4-fluoro-3-phenoxyphenyl)-phenylmethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 87946178) is trans-[(R)-(4-fluoro-3-phenoxyphenyl)-phenylmethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(R)-(4-fluoro-3-phenoxyphenyl)-phenylmethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(R)-(4-fluoro-3-phenoxyphenyl)-phenylmethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)O[C@H](c2ccccc2)c2ccc(F)c(Oc3ccccc3)c2)[C@@H]1C=C(Cl)Cl.
What is the InChIKey of trans-[(R)-(4-fluoro-3-phenoxyphenyl)-phenylmethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is CDCJNOLSKGHEKO-KSNOWIBYSA-N. The full InChI is InChI=1S/C27H23Cl2FO3/c1-27(2)20(16-23(28)29)24(27)26(31)33-25(17-9-5-3-6-10-17)18-13-14-21(30)22(15-18)32-19-11-7-4-8-12-19/h3-16,20,24-25H,1-2H3/t20-,24-,25+/m0/s1.
What are the key properties of trans-[(R)-(4-fluoro-3-phenoxyphenyl)-phenylmethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-[(R)-(4-fluoro-3-phenoxyphenyl)-phenylmethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 485.38 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(R)-(4-fluoro-3-phenoxyphenyl)-phenylmethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 87946178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).