trans-(2,6-dichloro-3-phenylphenyl)methyl (1S,3S)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C22H18Cl4F2O2 — CID 86737383

IUPACtrans-(2,6-dichloro-3-phenylphenyl)methyl (1S,3S)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Cl)C(F)(F)Cl)[C@@H]1C(=O)OCc1c(Cl)ccc(-c2ccccc2)c1Cl
InChIInChI=1S/C22H18Cl4F2O2/c1-21(2)15(10-17(24)22(26,27)28)18(21)20(29)30-11-14-16(23)9-8-13(19(14)25)12-6-4-3-5-7-12/h3-10,15,18H,11H2,1-2H3/t15-,18-/m1/s1
InChIKeyKPQIIVUCRVYIGW-CRAIPNDOSA-N
MW494.19 g/mol
LogP7.93
Rot. Bonds6

About trans-(2,6-dichloro-3-phenylphenyl)methyl (1S,3S)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-(2,6-dichloro-3-phenylphenyl)methyl (1S,3S)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 86737383) has the molecular formula C22H18Cl4F2O2 and a molecular weight of 494.19 g/mol. Its IUPAC name is trans-(2,6-dichloro-3-phenylphenyl)methyl (1S,3S)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2,6-dichloro-3-phenylphenyl)methyl (1S,3S)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID86737383
Molecular FormulaC22H18Cl4F2O2
Molecular Weight494.19 g/mol
Exact Mass492.00
IUPAC Nametrans-(2,6-dichloro-3-phenylphenyl)methyl (1S,3S)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Cl)C(F)(F)Cl)[C@@H]1C(=O)OCc1c(Cl)ccc(-c2ccccc2)c1Cl
InChIInChI=1S/C22H18Cl4F2O2/c1-21(2)15(10-17(24)22(26,27)28)18(21)20(29)30-11-14-16(23)9-8-13(19(14)25)12-6-4-3-5-7-12/h3-10,15,18H,11H2,1-2H3/t15-,18-/m1/s1
InChIKeyKPQIIVUCRVYIGW-CRAIPNDOSA-N
XLogP7.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.19
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2,6-dichloro-3-phenylphenyl)methyl (1S,3S)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(2,6-dichloro-3-phenylphenyl)methyl (1S,3S)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 86737383) is trans-(2,6-dichloro-3-phenylphenyl)methyl (1S,3S)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2,6-dichloro-3-phenylphenyl)methyl (1S,3S)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(2,6-dichloro-3-phenylphenyl)methyl (1S,3S)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C=C(Cl)C(F)(F)Cl)[C@@H]1C(=O)OCc1c(Cl)ccc(-c2ccccc2)c1Cl.
What is the InChIKey of trans-(2,6-dichloro-3-phenylphenyl)methyl (1S,3S)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is KPQIIVUCRVYIGW-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H18Cl4F2O2/c1-21(2)15(10-17(24)22(26,27)28)18(21)20(29)30-11-14-16(23)9-8-13(19(14)25)12-6-4-3-5-7-12/h3-10,15,18H,11H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of trans-(2,6-dichloro-3-phenylphenyl)methyl (1S,3S)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-(2,6-dichloro-3-phenylphenyl)methyl (1S,3S)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 494.19 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2,6-dichloro-3-phenylphenyl)methyl (1S,3S)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 86737383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).