ethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate

C21H25NO3 — CID 70494969

IUPACethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C(C)=Cc1ccc(Cc2cccnc2OC(C)C)cc1
InChIInChI=1S/C21H25NO3/c1-5-24-21(23)16(4)13-17-8-10-18(11-9-17)14-19-7-6-12-22-20(19)25-15(2)3/h6-13,15H,5,14H2,1-4H3
InChIKeyVGROEDDUCVBYTN-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.43
Rot. Bonds7

About ethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate

ethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate (PubChem CID 70494969) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate
PubChem CID70494969
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C(C)=Cc1ccc(Cc2cccnc2OC(C)C)cc1
InChIInChI=1S/C21H25NO3/c1-5-24-21(23)16(4)13-17-8-10-18(11-9-17)14-19-7-6-12-22-20(19)25-15(2)3/h6-13,15H,5,14H2,1-4H3
InChIKeyVGROEDDUCVBYTN-UHFFFAOYSA-N
XLogP4.43
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate (CID 70494969) is ethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate is CCOC(=O)C(C)=Cc1ccc(Cc2cccnc2OC(C)C)cc1.
What is the InChIKey of ethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate?
The InChIKey is VGROEDDUCVBYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-5-24-21(23)16(4)13-17-8-10-18(11-9-17)14-19-7-6-12-22-20(19)25-15(2)3/h6-13,15H,5,14H2,1-4H3.
What are the key properties of ethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate?
ethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate has a molecular weight of 339.44 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 70494969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).