ethyl 2-[[3-chloro-4-(2-cyanophenyl)phenyl]methyl]-3-oxohexanoate

C22H22ClNO3 — CID 57460894

IUPACethyl 2-[[3-chloro-4-(2-cyanophenyl)phenyl]methyl]-3-oxohexanoate
SMILESCCCC(=O)C(Cc1ccc(-c2ccccc2C#N)c(Cl)c1)C(=O)OCC
InChIInChI=1S/C22H22ClNO3/c1-3-7-21(25)19(22(26)27-4-2)12-15-10-11-18(20(23)13-15)17-9-6-5-8-16(17)14-24/h5-6,8-11,13,19H,3-4,7,12H2,1-2H3
InChIKeyDYKZYCFYMZVSGW-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.97
Rot. Bonds8

About ethyl 2-[[3-chloro-4-(2-cyanophenyl)phenyl]methyl]-3-oxohexanoate

ethyl 2-[[3-chloro-4-(2-cyanophenyl)phenyl]methyl]-3-oxohexanoate (PubChem CID 57460894) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is ethyl 2-[[3-chloro-4-(2-cyanophenyl)phenyl]methyl]-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-[[3-chloro-4-(2-cyanophenyl)phenyl]methyl]-3-oxohexanoate
PubChem CID57460894
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Nameethyl 2-[[3-chloro-4-(2-cyanophenyl)phenyl]methyl]-3-oxohexanoate
SMILESCCCC(=O)C(Cc1ccc(-c2ccccc2C#N)c(Cl)c1)C(=O)OCC
InChIInChI=1S/C22H22ClNO3/c1-3-7-21(25)19(22(26)27-4-2)12-15-10-11-18(20(23)13-15)17-9-6-5-8-16(17)14-24/h5-6,8-11,13,19H,3-4,7,12H2,1-2H3
InChIKeyDYKZYCFYMZVSGW-UHFFFAOYSA-N
XLogP4.97
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.97
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

ethyl 2-[[4-(2-cyanophenyl)-2-(trifluoromethyl)phenyl]methyl]-3-oxohexanoate
CID 67008441
2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile
CID 10384107
ethyl 2-[[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methyl]-3-oxohexanoate
CID 18958911
diethyl 2-(2-cyanophenyl)propanedioate
CID 13050091
2-bromo-1-(3,4-dichlorophenyl)hexan-3-one
CID 62394460
methyl 2-benzyl-3-oxohexanoate
CID 10847297
ethyl (2R)-2-benzyl-3-oxononanoate
CID 102294335
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
diethyl 2-[(4-cyanatophenyl)methyl]propanedioate
CID 71321170
1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate
CID 102294330
2-[[4-(3-cyano-2-pyridinyl)phenyl]methyl]-3-oxohexanoic acid
CID 70343542
methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate
CID 10408444

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-chloro-4-(2-cyanophenyl)phenyl]methyl]-3-oxohexanoate?
The IUPAC name of ethyl 2-[[3-chloro-4-(2-cyanophenyl)phenyl]methyl]-3-oxohexanoate (CID 57460894) is ethyl 2-[[3-chloro-4-(2-cyanophenyl)phenyl]methyl]-3-oxohexanoate.
What is the SMILES notation for ethyl 2-[[3-chloro-4-(2-cyanophenyl)phenyl]methyl]-3-oxohexanoate?
The canonical SMILES for ethyl 2-[[3-chloro-4-(2-cyanophenyl)phenyl]methyl]-3-oxohexanoate is CCCC(=O)C(Cc1ccc(-c2ccccc2C#N)c(Cl)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[3-chloro-4-(2-cyanophenyl)phenyl]methyl]-3-oxohexanoate?
The InChIKey is DYKZYCFYMZVSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-3-7-21(25)19(22(26)27-4-2)12-15-10-11-18(20(23)13-15)17-9-6-5-8-16(17)14-24/h5-6,8-11,13,19H,3-4,7,12H2,1-2H3.
What are the key properties of ethyl 2-[[3-chloro-4-(2-cyanophenyl)phenyl]methyl]-3-oxohexanoate?
ethyl 2-[[3-chloro-4-(2-cyanophenyl)phenyl]methyl]-3-oxohexanoate has a molecular weight of 383.88 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-chloro-4-(2-cyanophenyl)phenyl]methyl]-3-oxohexanoate is sourced from PubChem (CID 57460894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).