2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile

C23H25NO3 — CID 10384107

IUPAC2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile
SMILESCCCCC(=O)C(Cc1ccc(-c2ccccc2C#N)cc1)C(=O)COC
InChIInChI=1S/C23H25NO3/c1-3-4-9-22(25)21(23(26)16-27-2)14-17-10-12-18(13-11-17)20-8-6-5-7-19(20)15-24/h5-8,10-13,21H,3-4,9,14,16H2,1-2H3
InChIKeyMNZRBYGTIVFPIP-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.36
Rot. Bonds10

About 2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile

2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile (PubChem CID 10384107) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile
PubChem CID10384107
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile
SMILESCCCCC(=O)C(Cc1ccc(-c2ccccc2C#N)cc1)C(=O)COC
InChIInChI=1S/C23H25NO3/c1-3-4-9-22(25)21(23(26)16-27-2)14-17-10-12-18(13-11-17)20-8-6-5-7-19(20)15-24/h5-8,10-13,21H,3-4,9,14,16H2,1-2H3
InChIKeyMNZRBYGTIVFPIP-UHFFFAOYSA-N
XLogP4.36
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate
CID 10408444
N-[2-[[4-(2-cyanophenyl)phenyl]methylamino]-2-hydroxyethyl]pentanamide
CID 175059823
methyl (2R)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 66577388
1-methoxy-3-[(4-nitrophenyl)methyl]heptane-2,4-dione
CID 10334571
2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid
CID 59718054
benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride
CID 87407188
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate
CID 54377595
3-[4-(2-cyanophenyl)phenyl]propanoic acid
CID 1394467
2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile
CID 143886533
ethyl 2-[[3-chloro-4-(2-cyanophenyl)phenyl]methyl]-3-oxohexanoate
CID 57460894
2-[[4-(3-cyano-2-pyridinyl)phenyl]methyl]-3-oxohexanoic acid
CID 70343542
methyl 5-benzyl-4,6-dioxoundecanoate
CID 20540779

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile (CID 10384107) is 2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile is CCCCC(=O)C(Cc1ccc(-c2ccccc2C#N)cc1)C(=O)COC.
What is the InChIKey of 2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile?
The InChIKey is MNZRBYGTIVFPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-3-4-9-22(25)21(23(26)16-27-2)14-17-10-12-18(13-11-17)20-8-6-5-7-19(20)15-24/h5-8,10-13,21H,3-4,9,14,16H2,1-2H3.
What are the key properties of 2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile?
2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile has a molecular weight of 363.46 g/mol, XLogP of 4.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile is sourced from PubChem (CID 10384107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).