(2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C23H22ClF3O2 — CID 13187215

IUPAC(2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(COC(=O)[C@@H]2C(/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1
InChIInChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18?,20-/m0/s1
InChIKeyOMFRMAHOUUJSGP-WUODPFFESA-N
MW422.87 g/mol
LogP6.66
Rot. Bonds5

About (2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

(2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 13187215) has the molecular formula C23H22ClF3O2 and a molecular weight of 422.87 g/mol. Its IUPAC name is (2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID13187215
Molecular FormulaC23H22ClF3O2
Molecular Weight422.87 g/mol
Exact Mass422.13
IUPAC Name(2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(COC(=O)[C@@H]2C(/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1
InChIInChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18?,20-/m0/s1
InChIKeyOMFRMAHOUUJSGP-WUODPFFESA-N
XLogP6.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.87
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 13187215) is (2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is Cc1c(COC(=O)[C@@H]2C(/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1.
What is the InChIKey of (2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is OMFRMAHOUUJSGP-WUODPFFESA-N. The full InChI is InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18?,20-/m0/s1.
What are the key properties of (2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
(2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 422.87 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 13187215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).