[2,4-dichloro-6-(2-phenylethenyl)-3-propan-2-ylphenyl] acetate

C19H18Cl2O2 — CID 173024201

IUPAC[2,4-dichloro-6-(2-phenylethenyl)-3-propan-2-ylphenyl] acetate
SMILESCC(=O)Oc1c(C=Cc2ccccc2)cc(Cl)c(C(C)C)c1Cl
InChIInChI=1S/C19H18Cl2O2/c1-12(2)17-16(20)11-15(19(18(17)21)23-13(3)22)10-9-14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyNWYADLOXLUNMPE-UHFFFAOYSA-N
MW349.26 g/mol
LogP6.21
Rot. Bonds4

About [2,4-dichloro-6-(2-phenylethenyl)-3-propan-2-ylphenyl] acetate

[2,4-dichloro-6-(2-phenylethenyl)-3-propan-2-ylphenyl] acetate (PubChem CID 173024201) has the molecular formula C19H18Cl2O2 and a molecular weight of 349.26 g/mol. Its IUPAC name is [2,4-dichloro-6-(2-phenylethenyl)-3-propan-2-ylphenyl] acetate.

Molecular Properties

Compound Name[2,4-dichloro-6-(2-phenylethenyl)-3-propan-2-ylphenyl] acetate
PubChem CID173024201
Molecular FormulaC19H18Cl2O2
Molecular Weight349.26 g/mol
Exact Mass348.07
IUPAC Name[2,4-dichloro-6-(2-phenylethenyl)-3-propan-2-ylphenyl] acetate
SMILESCC(=O)Oc1c(C=Cc2ccccc2)cc(Cl)c(C(C)C)c1Cl
InChIInChI=1S/C19H18Cl2O2/c1-12(2)17-16(20)11-15(19(18(17)21)23-13(3)22)10-9-14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyNWYADLOXLUNMPE-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.26
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-6-(2-phenylethenyl)-3-propan-2-ylphenyl] acetate?
The IUPAC name of [2,4-dichloro-6-(2-phenylethenyl)-3-propan-2-ylphenyl] acetate (CID 173024201) is [2,4-dichloro-6-(2-phenylethenyl)-3-propan-2-ylphenyl] acetate.
What is the SMILES notation for [2,4-dichloro-6-(2-phenylethenyl)-3-propan-2-ylphenyl] acetate?
The canonical SMILES for [2,4-dichloro-6-(2-phenylethenyl)-3-propan-2-ylphenyl] acetate is CC(=O)Oc1c(C=Cc2ccccc2)cc(Cl)c(C(C)C)c1Cl.
What is the InChIKey of [2,4-dichloro-6-(2-phenylethenyl)-3-propan-2-ylphenyl] acetate?
The InChIKey is NWYADLOXLUNMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2O2/c1-12(2)17-16(20)11-15(19(18(17)21)23-13(3)22)10-9-14-7-5-4-6-8-14/h4-12H,1-3H3.
What are the key properties of [2,4-dichloro-6-(2-phenylethenyl)-3-propan-2-ylphenyl] acetate?
[2,4-dichloro-6-(2-phenylethenyl)-3-propan-2-ylphenyl] acetate has a molecular weight of 349.26 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-6-(2-phenylethenyl)-3-propan-2-ylphenyl] acetate is sourced from PubChem (CID 173024201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).