methyl (E)-4-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]but-2-enoate

C24H27NO4 — CID 19711371

IUPACmethyl (E)-4-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]but-2-enoate
SMILESCOC(=O)/C=C/Cc1cc(/C=C/C(=O)OC(C)(C)C)cc(Cc2cccnc2)c1
InChIInChI=1S/C24H27NO4/c1-24(2,3)29-23(27)11-10-19-13-18(7-5-9-22(26)28-4)14-21(15-19)16-20-8-6-12-25-17-20/h5-6,8-15,17H,7,16H2,1-4H3/b9-5+,11-10+
InChIKeyDXRINNLDENBYPU-NJNCEADSSA-N
MW393.48 g/mol
LogP4.30
Rot. Bonds7

About methyl (E)-4-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]but-2-enoate

methyl (E)-4-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]but-2-enoate (PubChem CID 19711371) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is methyl (E)-4-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]but-2-enoate
PubChem CID19711371
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Namemethyl (E)-4-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]but-2-enoate
SMILESCOC(=O)/C=C/Cc1cc(/C=C/C(=O)OC(C)(C)C)cc(Cc2cccnc2)c1
InChIInChI=1S/C24H27NO4/c1-24(2,3)29-23(27)11-10-19-13-18(7-5-9-22(26)28-4)14-21(15-19)16-20-8-6-12-25-17-20/h5-6,8-15,17H,7,16H2,1-4H3/b9-5+,11-10+
InChIKeyDXRINNLDENBYPU-NJNCEADSSA-N
XLogP4.30
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]but-2-enoate?
The IUPAC name of methyl (E)-4-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]but-2-enoate (CID 19711371) is methyl (E)-4-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]but-2-enoate is COC(=O)/C=C/Cc1cc(/C=C/C(=O)OC(C)(C)C)cc(Cc2cccnc2)c1.
What is the InChIKey of methyl (E)-4-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]but-2-enoate?
The InChIKey is DXRINNLDENBYPU-NJNCEADSSA-N. The full InChI is InChI=1S/C24H27NO4/c1-24(2,3)29-23(27)11-10-19-13-18(7-5-9-22(26)28-4)14-21(15-19)16-20-8-6-12-25-17-20/h5-6,8-15,17H,7,16H2,1-4H3/b9-5+,11-10+.
What are the key properties of methyl (E)-4-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]but-2-enoate?
methyl (E)-4-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]but-2-enoate has a molecular weight of 393.48 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]but-2-enoate is sourced from PubChem (CID 19711371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).