[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate

C22H13Cl3O3 — CID 6124116

IUPAC[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
SMILESO=C(/C=C/c1c(Cl)cccc1Cl)c1ccc(OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C22H13Cl3O3/c23-18-6-3-7-19(24)16(18)12-13-21(26)14-8-10-15(11-9-14)28-22(27)17-4-1-2-5-20(17)25/h1-13H/b13-12+
InChIKeyKARCCKNDRSAVBB-OUKQBFOZSA-N
MW431.70 g/mol
LogP6.76
Rot. Bonds5

About [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate

[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate (PubChem CID 6124116) has the molecular formula C22H13Cl3O3 and a molecular weight of 431.70 g/mol. Its IUPAC name is [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
PubChem CID6124116
Molecular FormulaC22H13Cl3O3
Molecular Weight431.70 g/mol
Exact Mass429.99
IUPAC Name[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
SMILESO=C(/C=C/c1c(Cl)cccc1Cl)c1ccc(OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C22H13Cl3O3/c23-18-6-3-7-19(24)16(18)12-13-21(26)14-8-10-15(11-9-14)28-22(27)17-4-1-2-5-20(17)25/h1-13H/b13-12+
InChIKeyKARCCKNDRSAVBB-OUKQBFOZSA-N
XLogP6.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.70
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate
CID 3545354
[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
CID 3535190
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate
CID 5088603
[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate
CID 3475922
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6124619
(4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate
CID 732601
(E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one
CID 141305455
[4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate
CID 5089286
[4-[3-(2-chlorophenyl)prop-2-enoyl]phenyl] 3-phenylprop-2-enoate
CID 3501825
[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
CID 6124621
[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 6126377
(4-methanehydrazonoylphenyl) 2-chlorobenzoate
CID 168530478

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate (CID 6124116) is [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate is O=C(/C=C/c1c(Cl)cccc1Cl)c1ccc(OC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate?
The InChIKey is KARCCKNDRSAVBB-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H13Cl3O3/c23-18-6-3-7-19(24)16(18)12-13-21(26)14-8-10-15(11-9-14)28-22(27)17-4-1-2-5-20(17)25/h1-13H/b13-12+.
What are the key properties of [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate?
[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate has a molecular weight of 431.70 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 6124116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).