4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile

C20H19NO2 — CID 70608010

IUPAC4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile
SMILESCCC(=O)C(c1ccc(C#N)cc1)C(C)C(=O)c1ccccc1
InChIInChI=1S/C20H19NO2/c1-3-18(22)19(16-11-9-15(13-21)10-12-16)14(2)20(23)17-7-5-4-6-8-17/h4-12,14,19H,3H2,1-2H3
InChIKeyMYCQOOWPXXHXMM-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.14
Rot. Bonds6

About 4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile

4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile (PubChem CID 70608010) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile
PubChem CID70608010
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile
SMILESCCC(=O)C(c1ccc(C#N)cc1)C(C)C(=O)c1ccccc1
InChIInChI=1S/C20H19NO2/c1-3-18(22)19(16-11-9-15(13-21)10-12-16)14(2)20(23)17-7-5-4-6-8-17/h4-12,14,19H,3H2,1-2H3
InChIKeyMYCQOOWPXXHXMM-UHFFFAOYSA-N
XLogP4.14
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(4-cyanobenzoyl)butanoic acid
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(2S)-2-(4-cyanophenyl)propanoic acid
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4-[(1R)-1-phenylethyl]benzonitrile
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1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
4-(3-oxopentan-2-yloxy)benzonitrile
CID 64866744
4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid
CID 143506400
3,4-dihydroxy-2-methyl-1-phenylbutan-1-one
CID 53424893
4-(2-bromopropanoyl)benzonitrile
CID 22563379

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile?
The IUPAC name of 4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile (CID 70608010) is 4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile.
What is the SMILES notation for 4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile?
The canonical SMILES for 4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile is CCC(=O)C(c1ccc(C#N)cc1)C(C)C(=O)c1ccccc1.
What is the InChIKey of 4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile?
The InChIKey is MYCQOOWPXXHXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-3-18(22)19(16-11-9-15(13-21)10-12-16)14(2)20(23)17-7-5-4-6-8-17/h4-12,14,19H,3H2,1-2H3.
What are the key properties of 4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile?
4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile has a molecular weight of 305.38 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile is sourced from PubChem (CID 70608010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).