methyl 2-[(E)-2-[2-[(3,4-dichlorophenyl)methyl]phenyl]ethenyl]benzoate

C23H18Cl2O2 — CID 22400852

IUPACmethyl 2-[(E)-2-[2-[(3,4-dichlorophenyl)methyl]phenyl]ethenyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/c1ccccc1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18Cl2O2/c1-27-23(26)20-9-5-4-7-18(20)12-11-17-6-2-3-8-19(17)14-16-10-13-21(24)22(25)15-16/h2-13,15H,14H2,1H3/b12-11+
InChIKeySYHSDOUQWZTQJS-VAWYXSNFSA-N
MW397.30 g/mol
LogP6.54
Rot. Bonds5

About methyl 2-[(E)-2-[2-[(3,4-dichlorophenyl)methyl]phenyl]ethenyl]benzoate

methyl 2-[(E)-2-[2-[(3,4-dichlorophenyl)methyl]phenyl]ethenyl]benzoate (PubChem CID 22400852) has the molecular formula C23H18Cl2O2 and a molecular weight of 397.30 g/mol. Its IUPAC name is methyl 2-[(E)-2-[2-[(3,4-dichlorophenyl)methyl]phenyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-[2-[(3,4-dichlorophenyl)methyl]phenyl]ethenyl]benzoate
PubChem CID22400852
Molecular FormulaC23H18Cl2O2
Molecular Weight397.30 g/mol
Exact Mass396.07
IUPAC Namemethyl 2-[(E)-2-[2-[(3,4-dichlorophenyl)methyl]phenyl]ethenyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/c1ccccc1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18Cl2O2/c1-27-23(26)20-9-5-4-7-18(20)12-11-17-6-2-3-8-19(17)14-16-10-13-21(24)22(25)15-16/h2-13,15H,14H2,1H3/b12-11+
InChIKeySYHSDOUQWZTQJS-VAWYXSNFSA-N
XLogP6.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.30
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-[2-[(3,4-dichlorophenyl)methyl]phenyl]ethenyl]benzoate?
The IUPAC name of methyl 2-[(E)-2-[2-[(3,4-dichlorophenyl)methyl]phenyl]ethenyl]benzoate (CID 22400852) is methyl 2-[(E)-2-[2-[(3,4-dichlorophenyl)methyl]phenyl]ethenyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-2-[2-[(3,4-dichlorophenyl)methyl]phenyl]ethenyl]benzoate?
The canonical SMILES for methyl 2-[(E)-2-[2-[(3,4-dichlorophenyl)methyl]phenyl]ethenyl]benzoate is COC(=O)c1ccccc1/C=C/c1ccccc1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-[(E)-2-[2-[(3,4-dichlorophenyl)methyl]phenyl]ethenyl]benzoate?
The InChIKey is SYHSDOUQWZTQJS-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H18Cl2O2/c1-27-23(26)20-9-5-4-7-18(20)12-11-17-6-2-3-8-19(17)14-16-10-13-21(24)22(25)15-16/h2-13,15H,14H2,1H3/b12-11+.
What are the key properties of methyl 2-[(E)-2-[2-[(3,4-dichlorophenyl)methyl]phenyl]ethenyl]benzoate?
methyl 2-[(E)-2-[2-[(3,4-dichlorophenyl)methyl]phenyl]ethenyl]benzoate has a molecular weight of 397.30 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-[2-[(3,4-dichlorophenyl)methyl]phenyl]ethenyl]benzoate is sourced from PubChem (CID 22400852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).