[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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Related Compounds

[2,4-dichloro-6-[(E)-2-phenylethenyl]-3-propan-2-ylphenyl] acetate
CID 87176183
[2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate
CID 91605993
acetic acid;stilbene
CID 172803728
[2,6-diacetyloxy-4-(2-phenylethenyl)phenyl] 2-chloroacetate
CID 87792548
[3-(2-phenylethenyl)-2-pyridinyl] acetate
CID 175048003
ethane;5-[(E)-2-phenylethenyl]-2-propan-2-ylbenzene-1,3-diol
CID 176681357
2,4-dimethyl-6-phenylhexa-2,5-dienoic acid
CID 69226744
ethyl acetate;stilbene
CID 159556390
propan-2-yl N-[2-[(E)-2-phenylethenyl]phenyl]carbamate
CID 154705773
1-(2-phenylethenyl)-4-propan-2-ylbenzene
CID 53397765
[3-(3-phenylbut-1-enyl)phenyl] acetate
CID 162347764
[3-hydroxy-5-(2-phenylethenyl)-2-propan-2-ylphenyl] hydrogen sulfate
CID 171323387

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).