(2S,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-(2-phenylethenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one

C27H32N2O4 — CID 156612744

IUPAC(2S,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-(2-phenylethenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESC=C(C)C(=O)N1CCN(C(=O)[C@@H]2C3=C(CC(C)(C)CC3=O)O[C@H]2C=Cc2ccccc2)CC1
InChIInChI=1S/C27H32N2O4/c1-18(2)25(31)28-12-14-29(15-13-28)26(32)24-21(11-10-19-8-6-5-7-9-19)33-22-17-27(3,4)16-20(30)23(22)24/h5-11,21,24H,1,12-17H2,2-4H3/t21-,24-/m0/s1
InChIKeyJEZBIGOSQJDNNR-URXFXBBRSA-N
MW448.56 g/mol
LogP3.60
Rot. Bonds4

About (2S,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-(2-phenylethenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one

(2S,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-(2-phenylethenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one (PubChem CID 156612744) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is (2S,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-(2-phenylethenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name(2S,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-(2-phenylethenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
PubChem CID156612744
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name(2S,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-(2-phenylethenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESC=C(C)C(=O)N1CCN(C(=O)[C@@H]2C3=C(CC(C)(C)CC3=O)O[C@H]2C=Cc2ccccc2)CC1
InChIInChI=1S/C27H32N2O4/c1-18(2)25(31)28-12-14-29(15-13-28)26(32)24-21(11-10-19-8-6-5-7-9-19)33-22-17-27(3,4)16-20(30)23(22)24/h5-11,21,24H,1,12-17H2,2-4H3/t21-,24-/m0/s1
InChIKeyJEZBIGOSQJDNNR-URXFXBBRSA-N
XLogP3.60
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 156612726
(4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 102396317
3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 102136475
(2S,4R)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-7,7-dimethyl-2-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 1106078
ethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate
CID 46236346
2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzamide
CID 23744015
4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione
CID 57310756
methyl 2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzoate
CID 23832841
(6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1395902
3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
CID 55771774
4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione
CID 57235481
(2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408066

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-(2-phenylethenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of (2S,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-(2-phenylethenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one (CID 156612744) is (2S,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-(2-phenylethenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for (2S,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-(2-phenylethenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for (2S,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-(2-phenylethenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one is C=C(C)C(=O)N1CCN(C(=O)[C@@H]2C3=C(CC(C)(C)CC3=O)O[C@H]2C=Cc2ccccc2)CC1.
What is the InChIKey of (2S,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-(2-phenylethenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is JEZBIGOSQJDNNR-URXFXBBRSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-18(2)25(31)28-12-14-29(15-13-28)26(32)24-21(11-10-19-8-6-5-7-9-19)33-22-17-27(3,4)16-20(30)23(22)24/h5-11,21,24H,1,12-17H2,2-4H3/t21-,24-/m0/s1.
What are the key properties of (2S,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-(2-phenylethenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one?
(2S,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-(2-phenylethenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 448.56 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-(2-phenylethenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 156612744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).