ethyl 2-[acetyloxy-(2-chloro-6-phenyl-3-pyridinyl)methyl]prop-2-enoate

C19H18ClNO4 — CID 164673147

IUPACethyl 2-[acetyloxy-(2-chloro-6-phenyl-3-pyridinyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(OC(C)=O)c1ccc(-c2ccccc2)nc1Cl
InChIInChI=1S/C19H18ClNO4/c1-4-24-19(23)12(2)17(25-13(3)22)15-10-11-16(21-18(15)20)14-8-6-5-7-9-14/h5-11,17H,2,4H2,1,3H3
InChIKeyAFFLWHUHRVOBQO-UHFFFAOYSA-N
MW359.81 g/mol
LogP4.13
Rot. Bonds6

About ethyl 2-[acetyloxy-(2-chloro-6-phenyl-3-pyridinyl)methyl]prop-2-enoate

ethyl 2-[acetyloxy-(2-chloro-6-phenyl-3-pyridinyl)methyl]prop-2-enoate (PubChem CID 164673147) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is ethyl 2-[acetyloxy-(2-chloro-6-phenyl-3-pyridinyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[acetyloxy-(2-chloro-6-phenyl-3-pyridinyl)methyl]prop-2-enoate
PubChem CID164673147
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Nameethyl 2-[acetyloxy-(2-chloro-6-phenyl-3-pyridinyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(OC(C)=O)c1ccc(-c2ccccc2)nc1Cl
InChIInChI=1S/C19H18ClNO4/c1-4-24-19(23)12(2)17(25-13(3)22)15-10-11-16(21-18(15)20)14-8-6-5-7-9-14/h5-11,17H,2,4H2,1,3H3
InChIKeyAFFLWHUHRVOBQO-UHFFFAOYSA-N
XLogP4.13
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyloxy-(2-chloro-6-phenyl-3-pyridinyl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[acetyloxy-(2-chloro-6-phenyl-3-pyridinyl)methyl]prop-2-enoate (CID 164673147) is ethyl 2-[acetyloxy-(2-chloro-6-phenyl-3-pyridinyl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[acetyloxy-(2-chloro-6-phenyl-3-pyridinyl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[acetyloxy-(2-chloro-6-phenyl-3-pyridinyl)methyl]prop-2-enoate is C=C(C(=O)OCC)C(OC(C)=O)c1ccc(-c2ccccc2)nc1Cl.
What is the InChIKey of ethyl 2-[acetyloxy-(2-chloro-6-phenyl-3-pyridinyl)methyl]prop-2-enoate?
The InChIKey is AFFLWHUHRVOBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-4-24-19(23)12(2)17(25-13(3)22)15-10-11-16(21-18(15)20)14-8-6-5-7-9-14/h5-11,17H,2,4H2,1,3H3.
What are the key properties of ethyl 2-[acetyloxy-(2-chloro-6-phenyl-3-pyridinyl)methyl]prop-2-enoate?
ethyl 2-[acetyloxy-(2-chloro-6-phenyl-3-pyridinyl)methyl]prop-2-enoate has a molecular weight of 359.81 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyloxy-(2-chloro-6-phenyl-3-pyridinyl)methyl]prop-2-enoate is sourced from PubChem (CID 164673147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).