[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate

C25H27Cl2NO3 — CID 20568930

IUPAC[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate
SMILESCC(C)CCC(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C=C(Cl)Cl
InChIInChI=1S/C25H27Cl2NO3/c1-17(2)12-13-22(18(3)14-24(26)27)25(29)31-23(16-28)19-8-7-11-21(15-19)30-20-9-5-4-6-10-20/h4-11,14-15,17-18,22-23H,12-13H2,1-3H3
InChIKeyGTZPATNITHGUMJ-UHFFFAOYSA-N
MW460.40 g/mol
LogP7.59
Rot. Bonds10

About [cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate

[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate (PubChem CID 20568930) has the molecular formula C25H27Cl2NO3 and a molecular weight of 460.40 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate
PubChem CID20568930
Molecular FormulaC25H27Cl2NO3
Molecular Weight460.40 g/mol
Exact Mass459.14
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate
SMILESCC(C)CCC(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C=C(Cl)Cl
InChIInChI=1S/C25H27Cl2NO3/c1-17(2)12-13-22(18(3)14-24(26)27)25(29)31-23(16-28)19-8-7-11-21(15-19)30-20-9-5-4-6-10-20/h4-11,14-15,17-18,22-23H,12-13H2,1-3H3
InChIKeyGTZPATNITHGUMJ-UHFFFAOYSA-N
XLogP7.59
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
CID 71386879
[cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate
CID 20568944
[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate
CID 12874290
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate
CID 71386880
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555
[cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate
CID 70636929
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
CID 11266404
[cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate
CID 88634803
[(S)-cyano-(3-phenoxyphenyl)methyl] 4-(2,2-dichloroethenyl)-1,3-dimethylbicyclo[1.1.0]butane-2-carboxylate
CID 121419013
[cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate
CID 10693987
[cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate
CID 142103972

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate (CID 20568930) is [cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate is CC(C)CCC(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C=C(Cl)Cl.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate?
The InChIKey is GTZPATNITHGUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2NO3/c1-17(2)12-13-22(18(3)14-24(26)27)25(29)31-23(16-28)19-8-7-11-21(15-19)30-20-9-5-4-6-10-20/h4-11,14-15,17-18,22-23H,12-13H2,1-3H3.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate?
[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate has a molecular weight of 460.40 g/mol, XLogP of 7.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate is sourced from PubChem (CID 20568930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).