1-[3-bromo-1-(2-chlorophenyl)prop-1-en-2-yl]-2,4-difluorobenzene;2-(bromomethyl)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxirane

C30H20Br2Cl2F4O — CID 159961182

IUPAC1-[3-bromo-1-(2-chlorophenyl)prop-1-en-2-yl]-2,4-difluorobenzene;2-(bromomethyl)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxirane
SMILESFc1ccc(C(=Cc2ccccc2Cl)CBr)c(F)c1.Fc1ccc(C2(CBr)OC2c2ccccc2Cl)c(F)c1
InChIInChI=1S/C15H10BrClF2O.C15H10BrClF2/c16-8-15(11-6-5-9(18)7-13(11)19)14(20-15)10-3-1-2-4-12(10)17;16-9-11(7-10-3-1-2-4-14(10)17)13-6-5-12(18)8-15(13)19/h1-7,14H,8H2;1-8H,9H2
InChIKeyODIVJABWBOORGA-UHFFFAOYSA-N
MW703.20 g/mol
LogP10.53
Rot. Bonds6

About 1-[3-bromo-1-(2-chlorophenyl)prop-1-en-2-yl]-2,4-difluorobenzene;2-(bromomethyl)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxirane

1-[3-bromo-1-(2-chlorophenyl)prop-1-en-2-yl]-2,4-difluorobenzene;2-(bromomethyl)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxirane (PubChem CID 159961182) has the molecular formula C30H20Br2Cl2F4O and a molecular weight of 703.20 g/mol. Its IUPAC name is 1-[3-bromo-1-(2-chlorophenyl)prop-1-en-2-yl]-2,4-difluorobenzene;2-(bromomethyl)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxirane.

Molecular Properties

Compound Name1-[3-bromo-1-(2-chlorophenyl)prop-1-en-2-yl]-2,4-difluorobenzene;2-(bromomethyl)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxirane
PubChem CID159961182
Molecular FormulaC30H20Br2Cl2F4O
Molecular Weight703.20 g/mol
Exact Mass699.92
IUPAC Name1-[3-bromo-1-(2-chlorophenyl)prop-1-en-2-yl]-2,4-difluorobenzene;2-(bromomethyl)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxirane
SMILESFc1ccc(C(=Cc2ccccc2Cl)CBr)c(F)c1.Fc1ccc(C2(CBr)OC2c2ccccc2Cl)c(F)c1
InChIInChI=1S/C15H10BrClF2O.C15H10BrClF2/c16-8-15(11-6-5-9(18)7-13(11)19)14(20-15)10-3-1-2-4-12(10)17;16-9-11(7-10-3-1-2-4-14(10)17)13-6-5-12(18)8-15(13)19/h1-7,14H,8H2;1-8H,9H2
InChIKeyODIVJABWBOORGA-UHFFFAOYSA-N
XLogP10.53
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.20
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-1-(2-chlorophenyl)prop-1-en-2-yl]-2,4-difluorobenzene;2-(bromomethyl)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxirane?
The IUPAC name of 1-[3-bromo-1-(2-chlorophenyl)prop-1-en-2-yl]-2,4-difluorobenzene;2-(bromomethyl)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxirane (CID 159961182) is 1-[3-bromo-1-(2-chlorophenyl)prop-1-en-2-yl]-2,4-difluorobenzene;2-(bromomethyl)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxirane.
What is the SMILES notation for 1-[3-bromo-1-(2-chlorophenyl)prop-1-en-2-yl]-2,4-difluorobenzene;2-(bromomethyl)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxirane?
The canonical SMILES for 1-[3-bromo-1-(2-chlorophenyl)prop-1-en-2-yl]-2,4-difluorobenzene;2-(bromomethyl)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxirane is Fc1ccc(C(=Cc2ccccc2Cl)CBr)c(F)c1.Fc1ccc(C2(CBr)OC2c2ccccc2Cl)c(F)c1.
What is the InChIKey of 1-[3-bromo-1-(2-chlorophenyl)prop-1-en-2-yl]-2,4-difluorobenzene;2-(bromomethyl)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxirane?
The InChIKey is ODIVJABWBOORGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClF2O.C15H10BrClF2/c16-8-15(11-6-5-9(18)7-13(11)19)14(20-15)10-3-1-2-4-12(10)17;16-9-11(7-10-3-1-2-4-14(10)17)13-6-5-12(18)8-15(13)19/h1-7,14H,8H2;1-8H,9H2.
What are the key properties of 1-[3-bromo-1-(2-chlorophenyl)prop-1-en-2-yl]-2,4-difluorobenzene;2-(bromomethyl)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxirane?
1-[3-bromo-1-(2-chlorophenyl)prop-1-en-2-yl]-2,4-difluorobenzene;2-(bromomethyl)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxirane has a molecular weight of 703.20 g/mol, XLogP of 10.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-1-(2-chlorophenyl)prop-1-en-2-yl]-2,4-difluorobenzene;2-(bromomethyl)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxirane is sourced from PubChem (CID 159961182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).