ethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate

C19H27NO5 — CID 22113397

IUPACethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N(CCOC)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27NO5/c1-6-24-17(21)12-9-15-7-10-16(11-8-15)20(13-14-23-5)18(22)25-19(2,3)4/h7-12H,6,13-14H2,1-5H3/b12-9+
InChIKeyFWHSQPSHDPLNMS-FMIVXFBMSA-N
MW349.43 g/mol
LogP3.65
Rot. Bonds7

About ethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate (PubChem CID 22113397) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
PubChem CID22113397
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nameethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N(CCOC)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27NO5/c1-6-24-17(21)12-9-15-7-10-16(11-8-15)20(13-14-23-5)18(22)25-19(2,3)4/h7-12H,6,13-14H2,1-5H3/b12-9+
InChIKeyFWHSQPSHDPLNMS-FMIVXFBMSA-N
XLogP3.65
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.65
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 ethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate (CID 22113397) is ethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(N(CCOC)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is FWHSQPSHDPLNMS-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H27NO5/c1-6-24-17(21)12-9-15-7-10-16(11-8-15)20(13-14-23-5)18(22)25-19(2,3)4/h7-12H,6,13-14H2,1-5H3/b12-9+.
What are the key properties of ethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 349.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 22113397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).