[cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate

C23H23Br4NO3 — CID 142103972

IUPAC[cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C(Br)C(Br)(Br)Br
InChIInChI=1S/C23H23Br4NO3/c1-14(2)20(15(3)21(24)23(25,26)27)22(29)31-19(13-28)16-8-7-11-18(12-16)30-17-9-5-4-6-10-17/h4-12,14-15,19-21H,1-3H3
InChIKeyGLIDZHVEHXSUQI-UHFFFAOYSA-N
MW681.06 g/mol
LogP8.10
Rot. Bonds8

About [cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate

[cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate (PubChem CID 142103972) has the molecular formula C23H23Br4NO3 and a molecular weight of 681.06 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate
PubChem CID142103972
Molecular FormulaC23H23Br4NO3
Molecular Weight681.06 g/mol
Exact Mass676.84
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C(Br)C(Br)(Br)Br
InChIInChI=1S/C23H23Br4NO3/c1-14(2)20(15(3)21(24)23(25,26)27)22(29)31-19(13-28)16-8-7-11-18(12-16)30-17-9-5-4-6-10-17/h4-12,14-15,19-21H,1-3H3
InChIKeyGLIDZHVEHXSUQI-UHFFFAOYSA-N
XLogP8.10
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.06
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
CID 71386879
[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate
CID 12874290
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555
[cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate
CID 10693987
[cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate
CID 70636929
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate
CID 71386880
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[(1S)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylate
CID 124596611
[(S)-cyano-(3-phenoxyphenyl)methyl] (3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate
CID 70593459
cis-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate
CID 87601636
[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate
CID 13388462
[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate
CID 20568930

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate (CID 142103972) is [cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate is CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C(Br)C(Br)(Br)Br.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate?
The InChIKey is GLIDZHVEHXSUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Br4NO3/c1-14(2)20(15(3)21(24)23(25,26)27)22(29)31-19(13-28)16-8-7-11-18(12-16)30-17-9-5-4-6-10-17/h4-12,14-15,19-21H,1-3H3.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate?
[cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate has a molecular weight of 681.06 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 142103972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).