4-[(E)-3-[4-[(E)-3-butan-2-yloxy-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutan-2-yl (E)-3-[5-(5-methoxypentyl)piperazin-2-yl]prop-2-enoate

C31H52N4O7 — CID 176880712

IUPAC4-[(E)-3-[4-[(E)-3-butan-2-yloxy-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutan-2-yl (E)-3-[5-(5-methoxypentyl)piperazin-2-yl]prop-2-enoate
SMILESCCC(C)OC(=O)/C=C/N1CCN(/C=C/C(=O)OCCC(C)OC(=O)/C=C/C2CNC(CCCCCOC)CN2)CC1
InChIInChI=1S/C31H52N4O7/c1-5-25(2)41-31(38)13-16-35-19-17-34(18-20-35)15-12-29(36)40-22-14-26(3)42-30(37)11-10-28-24-32-27(23-33-28)9-7-6-8-21-39-4/h10-13,15-16,25-28,32-33H,5-9,14,17-24H2,1-4H3/b11-10+,15-12+,16-13+
InChIKeyKOTCYHOTHJJAFP-CYXONCDGSA-N
MW592.78 g/mol
LogP2.53
Rot. Bonds18

About 4-[(E)-3-[4-[(E)-3-butan-2-yloxy-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutan-2-yl (E)-3-[5-(5-methoxypentyl)piperazin-2-yl]prop-2-enoate

4-[(E)-3-[4-[(E)-3-butan-2-yloxy-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutan-2-yl (E)-3-[5-(5-methoxypentyl)piperazin-2-yl]prop-2-enoate (PubChem CID 176880712) has the molecular formula C31H52N4O7 and a molecular weight of 592.78 g/mol. Its IUPAC name is 4-[(E)-3-[4-[(E)-3-butan-2-yloxy-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutan-2-yl (E)-3-[5-(5-methoxypentyl)piperazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Name4-[(E)-3-[4-[(E)-3-butan-2-yloxy-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutan-2-yl (E)-3-[5-(5-methoxypentyl)piperazin-2-yl]prop-2-enoate
PubChem CID176880712
Molecular FormulaC31H52N4O7
Molecular Weight592.78 g/mol
Exact Mass592.38
IUPAC Name4-[(E)-3-[4-[(E)-3-butan-2-yloxy-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutan-2-yl (E)-3-[5-(5-methoxypentyl)piperazin-2-yl]prop-2-enoate
SMILESCCC(C)OC(=O)/C=C/N1CCN(/C=C/C(=O)OCCC(C)OC(=O)/C=C/C2CNC(CCCCCOC)CN2)CC1
InChIInChI=1S/C31H52N4O7/c1-5-25(2)41-31(38)13-16-35-19-17-34(18-20-35)15-12-29(36)40-22-14-26(3)42-30(37)11-10-28-24-32-27(23-33-28)9-7-6-8-21-39-4/h10-13,15-16,25-28,32-33H,5-9,14,17-24H2,1-4H3/b11-10+,15-12+,16-13+
InChIKeyKOTCYHOTHJJAFP-CYXONCDGSA-N
XLogP2.53
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

Analyze 4-[(E)-3-[4-[(E)-3-butan-2-yloxy-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutan-2-yl (E)-3-[5-(5-methoxypentyl)piperazin-2-yl]prop-2-enoate with MolForge

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Related Compounds

3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate
CID 176880473
3-[(E)-3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]prop-2-enoyl]oxybutyl (E)-but-2-enoate
CID 176880645
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
1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate
CID 91693018
4-O-hexan-2-yl 1-O-octyl (E)-but-2-enedioate
CID 91734292
1-O-decyl 4-O-pentan-2-yl (E)-but-2-enedioate
CID 91709988
1-O-heptyl 4-O-(1-methoxydecan-4-yl) (E)-but-2-enedioate
CID 91732294
3-prop-2-enoyloxybutyl prop-2-enoate;5-prop-2-enoyloxypentyl prop-2-enoate
CID 162239045
butan-2-yl 3-[4-(2-prop-2-enoyloxyethoxy)cyclohexyl]prop-2-enoate
CID 140534504
bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate
CID 91705591
1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate
CID 91698671
bis[2-(aziridin-2-yl)ethyl] 4-[3-[2-(aziridin-2-yl)ethoxy]-3-oxoprop-1-enyl]-4-[4-hydroxy-3,3-bis(1-hydroxyethyl)pentyl]hepta-2,5-dienedioate
CID 87548415

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[(E)-3-butan-2-yloxy-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutan-2-yl (E)-3-[5-(5-methoxypentyl)piperazin-2-yl]prop-2-enoate?
The IUPAC name of 4-[(E)-3-[4-[(E)-3-butan-2-yloxy-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutan-2-yl (E)-3-[5-(5-methoxypentyl)piperazin-2-yl]prop-2-enoate (CID 176880712) is 4-[(E)-3-[4-[(E)-3-butan-2-yloxy-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutan-2-yl (E)-3-[5-(5-methoxypentyl)piperazin-2-yl]prop-2-enoate.
What is the SMILES notation for 4-[(E)-3-[4-[(E)-3-butan-2-yloxy-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutan-2-yl (E)-3-[5-(5-methoxypentyl)piperazin-2-yl]prop-2-enoate?
The canonical SMILES for 4-[(E)-3-[4-[(E)-3-butan-2-yloxy-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutan-2-yl (E)-3-[5-(5-methoxypentyl)piperazin-2-yl]prop-2-enoate is CCC(C)OC(=O)/C=C/N1CCN(/C=C/C(=O)OCCC(C)OC(=O)/C=C/C2CNC(CCCCCOC)CN2)CC1.
What is the InChIKey of 4-[(E)-3-[4-[(E)-3-butan-2-yloxy-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutan-2-yl (E)-3-[5-(5-methoxypentyl)piperazin-2-yl]prop-2-enoate?
The InChIKey is KOTCYHOTHJJAFP-CYXONCDGSA-N. The full InChI is InChI=1S/C31H52N4O7/c1-5-25(2)41-31(38)13-16-35-19-17-34(18-20-35)15-12-29(36)40-22-14-26(3)42-30(37)11-10-28-24-32-27(23-33-28)9-7-6-8-21-39-4/h10-13,15-16,25-28,32-33H,5-9,14,17-24H2,1-4H3/b11-10+,15-12+,16-13+.
What are the key properties of 4-[(E)-3-[4-[(E)-3-butan-2-yloxy-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutan-2-yl (E)-3-[5-(5-methoxypentyl)piperazin-2-yl]prop-2-enoate?
4-[(E)-3-[4-[(E)-3-butan-2-yloxy-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutan-2-yl (E)-3-[5-(5-methoxypentyl)piperazin-2-yl]prop-2-enoate has a molecular weight of 592.78 g/mol, XLogP of 2.53, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-[(E)-3-butan-2-yloxy-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutan-2-yl (E)-3-[5-(5-methoxypentyl)piperazin-2-yl]prop-2-enoate is sourced from PubChem (CID 176880712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).