ethyl (2E,4E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenylpenta-2,4-dienoate

C19H25NO4 — CID 11587986

IUPACethyl (2E,4E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\c1ccccc1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO4/c1-5-23-17(21)13-16(12-11-15-9-7-6-8-10-15)14-20-18(22)24-19(2,3)4/h6-13H,5,14H2,1-4H3,(H,20,22)/b12-11+,16-13+
InChIKeyKWTBTNJLVCSYOS-VUWKKMCJSA-N
MW331.41 g/mol
LogP3.71
Rot. Bonds6

About ethyl (2E,4E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenylpenta-2,4-dienoate

ethyl (2E,4E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenylpenta-2,4-dienoate (PubChem CID 11587986) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl (2E,4E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenylpenta-2,4-dienoate
PubChem CID11587986
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl (2E,4E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\c1ccccc1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO4/c1-5-23-17(21)13-16(12-11-15-9-7-6-8-10-15)14-20-18(22)24-19(2,3)4/h6-13H,5,14H2,1-4H3,(H,20,22)/b12-11+,16-13+
InChIKeyKWTBTNJLVCSYOS-VUWKKMCJSA-N
XLogP3.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenylpenta-2,4-dienoate (CID 11587986) is ethyl (2E,4E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenylpenta-2,4-dienoate is CCOC(=O)/C=C(\C=C\c1ccccc1)CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2E,4E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenylpenta-2,4-dienoate?
The InChIKey is KWTBTNJLVCSYOS-VUWKKMCJSA-N. The full InChI is InChI=1S/C19H25NO4/c1-5-23-17(21)13-16(12-11-15-9-7-6-8-10-15)14-20-18(22)24-19(2,3)4/h6-13H,5,14H2,1-4H3,(H,20,22)/b12-11+,16-13+.
What are the key properties of ethyl (2E,4E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenylpenta-2,4-dienoate?
ethyl (2E,4E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenylpenta-2,4-dienoate has a molecular weight of 331.41 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 11587986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).