ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate

C18H25NO4 — CID 5365140

IUPACethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-5-22-16(20)12-11-15(13-14-9-7-6-8-10-14)19-17(21)23-18(2,3)4/h6-12,15H,5,13H2,1-4H3,(H,19,21)/b12-11+
InChIKeyOFLTYWJABWDXRC-VAWYXSNFSA-N
MW319.40 g/mol
LogP3.24
Rot. Bonds6

About ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate

ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate (PubChem CID 5365140) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
PubChem CID5365140
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nameethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-5-22-16(20)12-11-15(13-14-9-7-6-8-10-14)19-17(21)23-18(2,3)4/h6-12,15H,5,13H2,1-4H3,(H,19,21)/b12-11+
InChIKeyOFLTYWJABWDXRC-VAWYXSNFSA-N
XLogP3.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The IUPAC name of ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate (CID 5365140) is ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate is CCOC(=O)/C=C/C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The InChIKey is OFLTYWJABWDXRC-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-22-16(20)12-11-15(13-14-9-7-6-8-10-14)19-17(21)23-18(2,3)4/h6-12,15H,5,13H2,1-4H3,(H,19,21)/b12-11+.
What are the key properties of ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate has a molecular weight of 319.40 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate is sourced from PubChem (CID 5365140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).