(3-cyanophenyl)methyl 4-(2-chlorophenoxy)-3-oxobutanoate

C18H14ClNO4 — CID 68850934

IUPAC(3-cyanophenyl)methyl 4-(2-chlorophenoxy)-3-oxobutanoate
SMILESN#Cc1cccc(COC(=O)CC(=O)COc2ccccc2Cl)c1
InChIInChI=1S/C18H14ClNO4/c19-16-6-1-2-7-17(16)23-12-15(21)9-18(22)24-11-14-5-3-4-13(8-14)10-20/h1-8H,9,11-12H2
InChIKeyWMRBKCZCNVPWDM-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.29
Rot. Bonds7

About (3-cyanophenyl)methyl 4-(2-chlorophenoxy)-3-oxobutanoate

(3-cyanophenyl)methyl 4-(2-chlorophenoxy)-3-oxobutanoate (PubChem CID 68850934) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 4-(2-chlorophenoxy)-3-oxobutanoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 4-(2-chlorophenoxy)-3-oxobutanoate
PubChem CID68850934
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name(3-cyanophenyl)methyl 4-(2-chlorophenoxy)-3-oxobutanoate
SMILESN#Cc1cccc(COC(=O)CC(=O)COc2ccccc2Cl)c1
InChIInChI=1S/C18H14ClNO4/c19-16-6-1-2-7-17(16)23-12-15(21)9-18(22)24-11-14-5-3-4-13(8-14)10-20/h1-8H,9,11-12H2
InChIKeyWMRBKCZCNVPWDM-UHFFFAOYSA-N
XLogP3.29
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-cyanophenyl)methyl 2-(4-fluorophenoxy)acetate
CID 41383660
(3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate
CID 9140499
(3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate
CID 68847873
3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid
CID 60711872
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 8909261
(4-chlorophenyl)methyl 2-(2-chlorophenoxy)acetate
CID 2378588
(3-cyanophenyl)methyl 2-(3-aminophenyl)acetate
CID 62499042
3-chloro-2-[(3-cyanophenyl)methoxy]benzoic acid
CID 115955877
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
(3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate
CID 7382573
(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763475
(3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate
CID 7855036

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 4-(2-chlorophenoxy)-3-oxobutanoate?
The IUPAC name of (3-cyanophenyl)methyl 4-(2-chlorophenoxy)-3-oxobutanoate (CID 68850934) is (3-cyanophenyl)methyl 4-(2-chlorophenoxy)-3-oxobutanoate.
What is the SMILES notation for (3-cyanophenyl)methyl 4-(2-chlorophenoxy)-3-oxobutanoate?
The canonical SMILES for (3-cyanophenyl)methyl 4-(2-chlorophenoxy)-3-oxobutanoate is N#Cc1cccc(COC(=O)CC(=O)COc2ccccc2Cl)c1.
What is the InChIKey of (3-cyanophenyl)methyl 4-(2-chlorophenoxy)-3-oxobutanoate?
The InChIKey is WMRBKCZCNVPWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c19-16-6-1-2-7-17(16)23-12-15(21)9-18(22)24-11-14-5-3-4-13(8-14)10-20/h1-8H,9,11-12H2.
What are the key properties of (3-cyanophenyl)methyl 4-(2-chlorophenoxy)-3-oxobutanoate?
(3-cyanophenyl)methyl 4-(2-chlorophenoxy)-3-oxobutanoate has a molecular weight of 343.77 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 4-(2-chlorophenoxy)-3-oxobutanoate is sourced from PubChem (CID 68850934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).