ethyl 3-(2-chloro-4-pyridin-4-ylphenyl)-3-oxopropanoate

C16H14ClNO3 — CID 10266996

IUPACethyl 3-(2-chloro-4-pyridin-4-ylphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(-c2ccncc2)cc1Cl
InChIInChI=1S/C16H14ClNO3/c1-2-21-16(20)10-15(19)13-4-3-12(9-14(13)17)11-5-7-18-8-6-11/h3-9H,2,10H2,1H3
InChIKeyATFHHIDEJAGLJQ-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.54
Rot. Bonds5

About ethyl 3-(2-chloro-4-pyridin-4-ylphenyl)-3-oxopropanoate

ethyl 3-(2-chloro-4-pyridin-4-ylphenyl)-3-oxopropanoate (PubChem CID 10266996) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is ethyl 3-(2-chloro-4-pyridin-4-ylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-4-pyridin-4-ylphenyl)-3-oxopropanoate
PubChem CID10266996
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Nameethyl 3-(2-chloro-4-pyridin-4-ylphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(-c2ccncc2)cc1Cl
InChIInChI=1S/C16H14ClNO3/c1-2-21-16(20)10-15(19)13-4-3-12(9-14(13)17)11-5-7-18-8-6-11/h3-9H,2,10H2,1H3
InChIKeyATFHHIDEJAGLJQ-UHFFFAOYSA-N
XLogP3.54
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.54
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

CID 328069
CID 328069
CID 201218
CID 201218
CID 18331317
CID 18331317
CID 10037445
CID 10037445
CID 18767876
CID 18767876
CID 3619454
CID 3619454
CID 66545095
CID 66545095
CID 155977710
CID 155977710
CID 24723354
CID 24723354
CID 91061241
CID 91061241
CID 10108096
CID 10108096
CID 13519504
CID 13519504

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-4-pyridin-4-ylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-chloro-4-pyridin-4-ylphenyl)-3-oxopropanoate (CID 10266996) is ethyl 3-(2-chloro-4-pyridin-4-ylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-chloro-4-pyridin-4-ylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-chloro-4-pyridin-4-ylphenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc(-c2ccncc2)cc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-4-pyridin-4-ylphenyl)-3-oxopropanoate?
The InChIKey is ATFHHIDEJAGLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-2-21-16(20)10-15(19)13-4-3-12(9-14(13)17)11-5-7-18-8-6-11/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 3-(2-chloro-4-pyridin-4-ylphenyl)-3-oxopropanoate?
ethyl 3-(2-chloro-4-pyridin-4-ylphenyl)-3-oxopropanoate has a molecular weight of 303.75 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-4-pyridin-4-ylphenyl)-3-oxopropanoate is sourced from PubChem (CID 10266996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).