[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate

C27H25Cl3O3 — CID 54135316

IUPAC[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC=C(Cl)C(OC(=O)C(c1ccc(Cl)cc1)C(C)C)c1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C27H25Cl3O3/c1-4-24(30)26(33-27(31)25(17(2)3)18-8-10-20(28)11-9-18)19-6-5-7-23(16-19)32-22-14-12-21(29)13-15-22/h4-17,25-26H,1-3H3
InChIKeyNXGSYYVMROLOGT-UHFFFAOYSA-N
MW503.85 g/mol
LogP8.95
Rot. Bonds8

About [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate

[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 54135316) has the molecular formula C27H25Cl3O3 and a molecular weight of 503.85 g/mol. Its IUPAC name is [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID54135316
Molecular FormulaC27H25Cl3O3
Molecular Weight503.85 g/mol
Exact Mass502.09
IUPAC Name[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC=C(Cl)C(OC(=O)C(c1ccc(Cl)cc1)C(C)C)c1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C27H25Cl3O3/c1-4-24(30)26(33-27(31)25(17(2)3)18-8-10-20(28)11-9-18)19-6-5-7-23(16-19)32-22-14-12-21(29)13-15-22/h4-17,25-26H,1-3H3
InChIKeyNXGSYYVMROLOGT-UHFFFAOYSA-N
XLogP8.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.85
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate with MolForge

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Related Compounds

1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate
CID 54320640
1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate
CID 54172773
[(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 169451341
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54142354
[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 54275261
[phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 18697533
1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate
CID 54051365
[cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 90394362
methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
CID 12531856
1-(4-chlorophenyl)ethyl 3-phenoxybenzoate
CID 71466952
pyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate
CID 174421603

Frequently Asked Questions

What is the IUPAC name of [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate (CID 54135316) is [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate is CC=C(Cl)C(OC(=O)C(c1ccc(Cl)cc1)C(C)C)c1cccc(Oc2ccc(Cl)cc2)c1.
What is the InChIKey of [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is NXGSYYVMROLOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl3O3/c1-4-24(30)26(33-27(31)25(17(2)3)18-8-10-20(28)11-9-18)19-6-5-7-23(16-19)32-22-14-12-21(29)13-15-22/h4-17,25-26H,1-3H3.
What are the key properties of [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate?
[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 503.85 g/mol, XLogP of 8.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 54135316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).