3-ethyl-3H-2-benzofuran-1-one;(E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid;1-methyl-4-pyridin-2-ylpiperidin-4-ol;3-phenyl-3H-2-benzofuran-1-one

C46H46N2O8 — CID 123803492

IUPAC3-ethyl-3H-2-benzofuran-1-one;(E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid;1-methyl-4-pyridin-2-ylpiperidin-4-ol;3-phenyl-3H-2-benzofuran-1-one
SMILESCCC1OC(=O)c2ccccc21.CN1CCC(O)(c2ccccn2)CC1.Cc1ccc(C(=O)/C=C/C(=O)O)cc1.O=C1OC(c2ccccc2)c2ccccc21
InChIInChI=1S/C14H10O2.C11H16N2O.C11H10O3.C10H10O2/c15-14-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10;1-13-8-5-11(14,6-9-13)10-4-2-3-7-12-10;1-8-2-4-9(5-3-8)10(12)6-7-11(13)14;1-2-9-7-5-3-4-6-8(7)10(11)12-9/h1-9,13H;2-4,7,14H,5-6,8-9H2,1H3;2-7H,1H3,(H,13,14);3-6,9H,2H2,1H3/b;;7-6+;
InChIKeyIPKKOVSZGINUNR-ZGUYPJSLSA-N
MW754.88 g/mol
LogP8.07
Rot. Bonds6

About 3-ethyl-3H-2-benzofuran-1-one;(E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid;1-methyl-4-pyridin-2-ylpiperidin-4-ol;3-phenyl-3H-2-benzofuran-1-one

3-ethyl-3H-2-benzofuran-1-one;(E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid;1-methyl-4-pyridin-2-ylpiperidin-4-ol;3-phenyl-3H-2-benzofuran-1-one (PubChem CID 123803492) has the molecular formula C46H46N2O8 and a molecular weight of 754.88 g/mol. Its IUPAC name is 3-ethyl-3H-2-benzofuran-1-one;(E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid;1-methyl-4-pyridin-2-ylpiperidin-4-ol;3-phenyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-ethyl-3H-2-benzofuran-1-one;(E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid;1-methyl-4-pyridin-2-ylpiperidin-4-ol;3-phenyl-3H-2-benzofuran-1-one
PubChem CID123803492
Molecular FormulaC46H46N2O8
Molecular Weight754.88 g/mol
Exact Mass754.33
IUPAC Name3-ethyl-3H-2-benzofuran-1-one;(E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid;1-methyl-4-pyridin-2-ylpiperidin-4-ol;3-phenyl-3H-2-benzofuran-1-one
SMILESCCC1OC(=O)c2ccccc21.CN1CCC(O)(c2ccccn2)CC1.Cc1ccc(C(=O)/C=C/C(=O)O)cc1.O=C1OC(c2ccccc2)c2ccccc21
InChIInChI=1S/C14H10O2.C11H16N2O.C11H10O3.C10H10O2/c15-14-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10;1-13-8-5-11(14,6-9-13)10-4-2-3-7-12-10;1-8-2-4-9(5-3-8)10(12)6-7-11(13)14;1-2-9-7-5-3-4-6-8(7)10(11)12-9/h1-9,13H;2-4,7,14H,5-6,8-9H2,1H3;2-7H,1H3,(H,13,14);3-6,9H,2H2,1H3/b;;7-6+;
InChIKeyIPKKOVSZGINUNR-ZGUYPJSLSA-N
XLogP8.07
TPSA143.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.88
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-ethyl-3H-2-benzofuran-1-one;(E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid;1-methyl-4-pyridin-2-ylpiperidin-4-ol;3-phenyl-3H-2-benzofuran-1-one with MolForge

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Launch Full Analysis

Related Compounds

Benzoic acid 4-isoquinolin-1-yl-1-phenethyl-piperidin-4-yl ester
CID 319767
6-(1-hydroxy-2-{4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]piperazin-1-yl}ethyl)-4-methylpyridine-3-carbonitrile
CID 49802220
6-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 68431603
6-[(1S)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 68432911
2-{6-[(E)-2-((3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-1-oxo-dodecahydro-naphtho[2,3-c]furan-4-yl)-vinyl]-pyridin-3-yl}-benzoic acid ethyl ester
CID 11691128
6-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 68431605
6-[(1S)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 68432912
US10723723, Example 31-II
CID 139388306
5-[(1R)-1-hydroxy-2-[2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 137653097
[2-(o-Tolyl)pyridine]-[haloperidol]
CID 132472649
(1-Benzyl-4-isoquinolin-1-ylpiperidin-4-yl) benzoate
CID 319768
Isoquinolylphenylmethyl 4-methylbenzoate
CID 3710779

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3H-2-benzofuran-1-one;(E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid;1-methyl-4-pyridin-2-ylpiperidin-4-ol;3-phenyl-3H-2-benzofuran-1-one?
The IUPAC name of 3-ethyl-3H-2-benzofuran-1-one;(E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid;1-methyl-4-pyridin-2-ylpiperidin-4-ol;3-phenyl-3H-2-benzofuran-1-one (CID 123803492) is 3-ethyl-3H-2-benzofuran-1-one;(E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid;1-methyl-4-pyridin-2-ylpiperidin-4-ol;3-phenyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-ethyl-3H-2-benzofuran-1-one;(E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid;1-methyl-4-pyridin-2-ylpiperidin-4-ol;3-phenyl-3H-2-benzofuran-1-one?
The canonical SMILES for 3-ethyl-3H-2-benzofuran-1-one;(E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid;1-methyl-4-pyridin-2-ylpiperidin-4-ol;3-phenyl-3H-2-benzofuran-1-one is CCC1OC(=O)c2ccccc21.CN1CCC(O)(c2ccccn2)CC1.Cc1ccc(C(=O)/C=C/C(=O)O)cc1.O=C1OC(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-ethyl-3H-2-benzofuran-1-one;(E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid;1-methyl-4-pyridin-2-ylpiperidin-4-ol;3-phenyl-3H-2-benzofuran-1-one?
The InChIKey is IPKKOVSZGINUNR-ZGUYPJSLSA-N. The full InChI is InChI=1S/C14H10O2.C11H16N2O.C11H10O3.C10H10O2/c15-14-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10;1-13-8-5-11(14,6-9-13)10-4-2-3-7-12-10;1-8-2-4-9(5-3-8)10(12)6-7-11(13)14;1-2-9-7-5-3-4-6-8(7)10(11)12-9/h1-9,13H;2-4,7,14H,5-6,8-9H2,1H3;2-7H,1H3,(H,13,14);3-6,9H,2H2,1H3/b;;7-6+;.
What are the key properties of 3-ethyl-3H-2-benzofuran-1-one;(E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid;1-methyl-4-pyridin-2-ylpiperidin-4-ol;3-phenyl-3H-2-benzofuran-1-one?
3-ethyl-3H-2-benzofuran-1-one;(E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid;1-methyl-4-pyridin-2-ylpiperidin-4-ol;3-phenyl-3H-2-benzofuran-1-one has a molecular weight of 754.88 g/mol, XLogP of 8.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3H-2-benzofuran-1-one;(E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid;1-methyl-4-pyridin-2-ylpiperidin-4-ol;3-phenyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 123803492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).