ethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate

C20H29NO6 — CID 167464478

IUPACethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate
SMILESCCOC(=O)/C=C/COCCCOCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C20H29NO6/c1-2-26-19(22)11-6-13-24-15-8-16-25-14-7-12-21-20(23)27-17-18-9-4-3-5-10-18/h3-6,9-11H,2,7-8,12-17H2,1H3,(H,21,23)/b11-6+
InChIKeyHQELQXASRFIPDF-IZZDOVSWSA-N
MW379.45 g/mol
LogP2.85
Rot. Bonds14

About ethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate

ethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate (PubChem CID 167464478) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is ethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate
PubChem CID167464478
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Nameethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate
SMILESCCOC(=O)/C=C/COCCCOCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C20H29NO6/c1-2-26-19(22)11-6-13-24-15-8-16-25-14-7-12-21-20(23)27-17-18-9-4-3-5-10-18/h3-6,9-11H,2,7-8,12-17H2,1H3,(H,21,23)/b11-6+
InChIKeyHQELQXASRFIPDF-IZZDOVSWSA-N
XLogP2.85
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate
CID 168818022
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040
methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate
CID 167312497
ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
CID 10084732
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 139472317
ethyl (2Z,4E)-6-phenylmethoxyhexa-2,4-dienoate
CID 11499739
benzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate
CID 58741546
ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate
CID 11097751
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate?
The IUPAC name of ethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate (CID 167464478) is ethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate is CCOC(=O)/C=C/COCCCOCCCNC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate?
The InChIKey is HQELQXASRFIPDF-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H29NO6/c1-2-26-19(22)11-6-13-24-15-8-16-25-14-7-12-21-20(23)27-17-18-9-4-3-5-10-18/h3-6,9-11H,2,7-8,12-17H2,1H3,(H,21,23)/b11-6+.
What are the key properties of ethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate?
ethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate has a molecular weight of 379.45 g/mol, XLogP of 2.85, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate is sourced from PubChem (CID 167464478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).