(E)-3-[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]-2-methylprop-2-enal

C18H16Cl2O2 — CID 142104995

IUPAC(E)-3-[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]-2-methylprop-2-enal
SMILESC/C(C=O)=C\c1cc(OCc2c(Cl)cccc2Cl)ccc1C
InChIInChI=1S/C18H16Cl2O2/c1-12(10-21)8-14-9-15(7-6-13(14)2)22-11-16-17(19)4-3-5-18(16)20/h3-10H,11H2,1-2H3/b12-8+
InChIKeyUKQVFSZSAYOWQE-XYOKQWHBSA-N
MW335.23 g/mol
LogP5.48
Rot. Bonds5

About (E)-3-[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]-2-methylprop-2-enal

(E)-3-[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]-2-methylprop-2-enal (PubChem CID 142104995) has the molecular formula C18H16Cl2O2 and a molecular weight of 335.23 g/mol. Its IUPAC name is (E)-3-[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]-2-methylprop-2-enal
PubChem CID142104995
Molecular FormulaC18H16Cl2O2
Molecular Weight335.23 g/mol
Exact Mass334.05
IUPAC Name(E)-3-[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]-2-methylprop-2-enal
SMILESC/C(C=O)=C\c1cc(OCc2c(Cl)cccc2Cl)ccc1C
InChIInChI=1S/C18H16Cl2O2/c1-12(10-21)8-14-9-15(7-6-13(14)2)22-11-16-17(19)4-3-5-18(16)20/h3-10H,11H2,1-2H3/b12-8+
InChIKeyUKQVFSZSAYOWQE-XYOKQWHBSA-N
XLogP5.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.23
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]-2-methylprop-2-enal?
The IUPAC name of (E)-3-[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]-2-methylprop-2-enal (CID 142104995) is (E)-3-[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]-2-methylprop-2-enal?
The canonical SMILES for (E)-3-[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]-2-methylprop-2-enal is C/C(C=O)=C\c1cc(OCc2c(Cl)cccc2Cl)ccc1C.
What is the InChIKey of (E)-3-[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]-2-methylprop-2-enal?
The InChIKey is UKQVFSZSAYOWQE-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H16Cl2O2/c1-12(10-21)8-14-9-15(7-6-13(14)2)22-11-16-17(19)4-3-5-18(16)20/h3-10H,11H2,1-2H3/b12-8+.
What are the key properties of (E)-3-[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]-2-methylprop-2-enal?
(E)-3-[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]-2-methylprop-2-enal has a molecular weight of 335.23 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]-2-methylprop-2-enal is sourced from PubChem (CID 142104995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).