[2-[[(E)-3-(5-ethylfuran-2-yl)prop-2-enoyl]amino]-3-hydroxy-2-methylpropyl] (E)-3-(5-ethylfuran-2-yl)prop-2-enoate

C22H27NO6 — CID 91653641

IUPAC[2-[[(E)-3-(5-ethylfuran-2-yl)prop-2-enoyl]amino]-3-hydroxy-2-methylpropyl] (E)-3-(5-ethylfuran-2-yl)prop-2-enoate
SMILESCCc1ccc(/C=C/C(=O)NC(C)(CO)COC(=O)/C=C/c2ccc(CC)o2)o1
InChIInChI=1S/C22H27NO6/c1-4-16-6-8-18(28-16)10-12-20(25)23-22(3,14-24)15-27-21(26)13-11-19-9-7-17(5-2)29-19/h6-13,24H,4-5,14-15H2,1-3H3,(H,23,25)/b12-10+,13-11+
InChIKeyGEKRDXWVFITIAT-DCIPZJNNSA-N
MW401.46 g/mol
LogP3.13
Rot. Bonds10

About [2-[[(E)-3-(5-ethylfuran-2-yl)prop-2-enoyl]amino]-3-hydroxy-2-methylpropyl] (E)-3-(5-ethylfuran-2-yl)prop-2-enoate

[2-[[(E)-3-(5-ethylfuran-2-yl)prop-2-enoyl]amino]-3-hydroxy-2-methylpropyl] (E)-3-(5-ethylfuran-2-yl)prop-2-enoate (PubChem CID 91653641) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-[[(E)-3-(5-ethylfuran-2-yl)prop-2-enoyl]amino]-3-hydroxy-2-methylpropyl] (E)-3-(5-ethylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(E)-3-(5-ethylfuran-2-yl)prop-2-enoyl]amino]-3-hydroxy-2-methylpropyl] (E)-3-(5-ethylfuran-2-yl)prop-2-enoate
PubChem CID91653641
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[2-[[(E)-3-(5-ethylfuran-2-yl)prop-2-enoyl]amino]-3-hydroxy-2-methylpropyl] (E)-3-(5-ethylfuran-2-yl)prop-2-enoate
SMILESCCc1ccc(/C=C/C(=O)NC(C)(CO)COC(=O)/C=C/c2ccc(CC)o2)o1
InChIInChI=1S/C22H27NO6/c1-4-16-6-8-18(28-16)10-12-20(25)23-22(3,14-24)15-27-21(26)13-11-19-9-7-17(5-2)29-19/h6-13,24H,4-5,14-15H2,1-3H3,(H,23,25)/b12-10+,13-11+
InChIKeyGEKRDXWVFITIAT-DCIPZJNNSA-N
XLogP3.13
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(5-ethylfuran-2-yl)prop-2-enamide
CID 91649052
methyl 3-(5-ethylfuran-2-yl)prop-2-enoate
CID 54231207
(E)-N-tert-butyl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 923455
(E)-N-(2-chlorophenyl)-3-(5-ethylfuran-2-yl)prop-2-enamide
CID 7710923
tert-butyl N-[3-(5-ethylfuran-2-yl)prop-2-enyl]carbamate
CID 169468895
N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 77046984
5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylic acid
CID 14929374
(E)-3-(furan-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 103945656
(E)-3-[5-(hydroxymethyl)furan-2-yl]prop-2-enamide
CID 55266499
N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 77046708
3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 77046821
(E)-N-[2,2-dimethyl-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 2165350

Frequently Asked Questions

What is the IUPAC name of [2-[[(E)-3-(5-ethylfuran-2-yl)prop-2-enoyl]amino]-3-hydroxy-2-methylpropyl] (E)-3-(5-ethylfuran-2-yl)prop-2-enoate?
The IUPAC name of [2-[[(E)-3-(5-ethylfuran-2-yl)prop-2-enoyl]amino]-3-hydroxy-2-methylpropyl] (E)-3-(5-ethylfuran-2-yl)prop-2-enoate (CID 91653641) is [2-[[(E)-3-(5-ethylfuran-2-yl)prop-2-enoyl]amino]-3-hydroxy-2-methylpropyl] (E)-3-(5-ethylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[[(E)-3-(5-ethylfuran-2-yl)prop-2-enoyl]amino]-3-hydroxy-2-methylpropyl] (E)-3-(5-ethylfuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-[[(E)-3-(5-ethylfuran-2-yl)prop-2-enoyl]amino]-3-hydroxy-2-methylpropyl] (E)-3-(5-ethylfuran-2-yl)prop-2-enoate is CCc1ccc(/C=C/C(=O)NC(C)(CO)COC(=O)/C=C/c2ccc(CC)o2)o1.
What is the InChIKey of [2-[[(E)-3-(5-ethylfuran-2-yl)prop-2-enoyl]amino]-3-hydroxy-2-methylpropyl] (E)-3-(5-ethylfuran-2-yl)prop-2-enoate?
The InChIKey is GEKRDXWVFITIAT-DCIPZJNNSA-N. The full InChI is InChI=1S/C22H27NO6/c1-4-16-6-8-18(28-16)10-12-20(25)23-22(3,14-24)15-27-21(26)13-11-19-9-7-17(5-2)29-19/h6-13,24H,4-5,14-15H2,1-3H3,(H,23,25)/b12-10+,13-11+.
What are the key properties of [2-[[(E)-3-(5-ethylfuran-2-yl)prop-2-enoyl]amino]-3-hydroxy-2-methylpropyl] (E)-3-(5-ethylfuran-2-yl)prop-2-enoate?
[2-[[(E)-3-(5-ethylfuran-2-yl)prop-2-enoyl]amino]-3-hydroxy-2-methylpropyl] (E)-3-(5-ethylfuran-2-yl)prop-2-enoate has a molecular weight of 401.46 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(E)-3-(5-ethylfuran-2-yl)prop-2-enoyl]amino]-3-hydroxy-2-methylpropyl] (E)-3-(5-ethylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 91653641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).