trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C34H28Cl2O5 — CID 169436797

IUPACtrans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OC(C(=O)c1cccc(Oc2ccccc2)c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C34H28Cl2O5/c1-34(2)28(21-29(35)36)30(34)33(38)41-32(23-12-10-18-27(20-23)40-25-15-7-4-8-16-25)31(37)22-11-9-17-26(19-22)39-24-13-5-3-6-14-24/h3-21,28,30,32H,1-2H3/t28-,30-,32?/m1/s1
InChIKeyBHEIAJZEFGBHPA-HHBXEGSDSA-N
MW587.50 g/mol
LogP9.33
Rot. Bonds10

About trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 169436797) has the molecular formula C34H28Cl2O5 and a molecular weight of 587.50 g/mol. Its IUPAC name is trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID169436797
Molecular FormulaC34H28Cl2O5
Molecular Weight587.50 g/mol
Exact Mass586.13
IUPAC Nametrans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OC(C(=O)c1cccc(Oc2ccccc2)c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C34H28Cl2O5/c1-34(2)28(21-29(35)36)30(34)33(38)41-32(23-12-10-18-27(20-23)40-25-15-7-4-8-16-25)31(37)22-11-9-17-26(19-22)39-24-13-5-3-6-14-24/h3-21,28,30,32H,1-2H3/t28-,30-,32?/m1/s1
InChIKeyBHEIAJZEFGBHPA-HHBXEGSDSA-N
XLogP9.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.50
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 169436797) is trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OC(C(=O)c1cccc(Oc2ccccc2)c1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is BHEIAJZEFGBHPA-HHBXEGSDSA-N. The full InChI is InChI=1S/C34H28Cl2O5/c1-34(2)28(21-29(35)36)30(34)33(38)41-32(23-12-10-18-27(20-23)40-25-15-7-4-8-16-25)31(37)22-11-9-17-26(19-22)39-24-13-5-3-6-14-24/h3-21,28,30,32H,1-2H3/t28-,30-,32?/m1/s1.
What are the key properties of trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 587.50 g/mol, XLogP of 9.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 169436797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).