propyl (E)-3-[4-[(E)-3-[4-[(E)-3-[4-[(E)-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutoxy]-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoate

C30H46N4O9 — CID 176880725

IUPACpropyl (E)-3-[4-[(E)-3-[4-[(E)-3-[4-[(E)-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutoxy]-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoate
SMILESCCCOC(=O)/C=C/N1CCN(/C=C/C(=O)OCCCCOC(=O)/C=C/N2CCN(/C=C/C(=O)OCCOC)CC2)CC1
InChIInChI=1S/C30H46N4O9/c1-3-22-40-27(35)6-10-31-14-16-32(17-15-31)11-7-28(36)41-23-4-5-24-42-29(37)8-12-33-18-20-34(21-19-33)13-9-30(38)43-26-25-39-2/h6-13H,3-5,14-26H2,1-2H3/b10-6+,11-7+,12-8+,13-9+
InChIKeyBCNNUWSUMGVAMN-LKHRVSKSSA-N
MW606.72 g/mol
LogP1.29
Rot. Bonds18

About propyl (E)-3-[4-[(E)-3-[4-[(E)-3-[4-[(E)-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutoxy]-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoate

propyl (E)-3-[4-[(E)-3-[4-[(E)-3-[4-[(E)-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutoxy]-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoate (PubChem CID 176880725) has the molecular formula C30H46N4O9 and a molecular weight of 606.72 g/mol. Its IUPAC name is propyl (E)-3-[4-[(E)-3-[4-[(E)-3-[4-[(E)-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutoxy]-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropyl (E)-3-[4-[(E)-3-[4-[(E)-3-[4-[(E)-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutoxy]-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoate
PubChem CID176880725
Molecular FormulaC30H46N4O9
Molecular Weight606.72 g/mol
Exact Mass606.33
IUPAC Namepropyl (E)-3-[4-[(E)-3-[4-[(E)-3-[4-[(E)-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutoxy]-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoate
SMILESCCCOC(=O)/C=C/N1CCN(/C=C/C(=O)OCCCCOC(=O)/C=C/N2CCN(/C=C/C(=O)OCCOC)CC2)CC1
InChIInChI=1S/C30H46N4O9/c1-3-22-40-27(35)6-10-31-14-16-32(17-15-31)11-7-28(36)41-23-4-5-24-42-29(37)8-12-33-18-20-34(21-19-33)13-9-30(38)43-26-25-39-2/h6-13H,3-5,14-26H2,1-2H3/b10-6+,11-7+,12-8+,13-9+
InChIKeyBCNNUWSUMGVAMN-LKHRVSKSSA-N
XLogP1.29
TPSA127.39 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl (E)-3-[4-[(E)-3-[4-[(E)-3-[4-[(E)-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutoxy]-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoate?
The IUPAC name of propyl (E)-3-[4-[(E)-3-[4-[(E)-3-[4-[(E)-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutoxy]-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoate (CID 176880725) is propyl (E)-3-[4-[(E)-3-[4-[(E)-3-[4-[(E)-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutoxy]-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoate.
What is the SMILES notation for propyl (E)-3-[4-[(E)-3-[4-[(E)-3-[4-[(E)-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutoxy]-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoate?
The canonical SMILES for propyl (E)-3-[4-[(E)-3-[4-[(E)-3-[4-[(E)-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutoxy]-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoate is CCCOC(=O)/C=C/N1CCN(/C=C/C(=O)OCCCCOC(=O)/C=C/N2CCN(/C=C/C(=O)OCCOC)CC2)CC1.
What is the InChIKey of propyl (E)-3-[4-[(E)-3-[4-[(E)-3-[4-[(E)-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutoxy]-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoate?
The InChIKey is BCNNUWSUMGVAMN-LKHRVSKSSA-N. The full InChI is InChI=1S/C30H46N4O9/c1-3-22-40-27(35)6-10-31-14-16-32(17-15-31)11-7-28(36)41-23-4-5-24-42-29(37)8-12-33-18-20-34(21-19-33)13-9-30(38)43-26-25-39-2/h6-13H,3-5,14-26H2,1-2H3/b10-6+,11-7+,12-8+,13-9+.
What are the key properties of propyl (E)-3-[4-[(E)-3-[4-[(E)-3-[4-[(E)-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutoxy]-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoate?
propyl (E)-3-[4-[(E)-3-[4-[(E)-3-[4-[(E)-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutoxy]-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoate has a molecular weight of 606.72 g/mol, XLogP of 1.29, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-3-[4-[(E)-3-[4-[(E)-3-[4-[(E)-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutoxy]-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoate is sourced from PubChem (CID 176880725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).