(E)-but-2-enedioic acid;3-methoxy-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzonitrile

C24H26N2O6 — CID 158801324

IUPAC(E)-but-2-enedioic acid;3-methoxy-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OC[C@@H]1CNCC[C@H]1c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H22N2O2.C4H4O4/c1-23-20-11-15(12-21)7-8-19(20)24-14-17-13-22-10-9-18(17)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h2-8,11,17-18,22H,9-10,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,18-;/m0./s1
InChIKeyFCCLTGSYDYBURJ-JMWOCPPISA-N
MW438.48 g/mol
LogP3.05
Rot. Bonds7

About (E)-but-2-enedioic acid;3-methoxy-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzonitrile

(E)-but-2-enedioic acid;3-methoxy-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzonitrile (PubChem CID 158801324) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-methoxy-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-methoxy-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzonitrile
PubChem CID158801324
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name(E)-but-2-enedioic acid;3-methoxy-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OC[C@@H]1CNCC[C@H]1c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H22N2O2.C4H4O4/c1-23-20-11-15(12-21)7-8-19(20)24-14-17-13-22-10-9-18(17)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h2-8,11,17-18,22H,9-10,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,18-;/m0./s1
InChIKeyFCCLTGSYDYBURJ-JMWOCPPISA-N
XLogP3.05
TPSA128.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;3-methoxy-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-methoxy-N-methyl-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzamide
CID 69155626
(3S,4R)-3-(phenoxymethyl)-4-phenylpiperidine
CID 131844495
4-(4-fluorophenyl)-3-[(3-methoxy-4-phenylmethoxyphenoxy)methyl]piperidine
CID 53405948
[(3R,4R)-4-phenylpiperidin-3-yl] 3,4-dimethoxybenzoate
CID 59674872
(3R,4R)-4-phenyl-3-[(2-phenylphenoxy)methyl]piperidine
CID 69451601
oxalic acid;(3R,4S)-3-[(3-phenoxyphenoxy)methyl]-4-phenylpiperidine
CID 67638077
2-(2-methoxyethoxy)-3-[(4-phenylpiperidin-3-yl)methoxy]pyridine
CID 69156389
2-(2-methoxyethoxy)-3-[[(3R,4S)-4-phenylpiperidin-3-yl]methoxy]pyridine
CID 69156390
2-ethyl-3-[(4-phenylpiperidin-3-yl)methoxy]pyridine
CID 69448397
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile
CID 55713245
(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
CID 2715586

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-methoxy-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzonitrile?
The IUPAC name of (E)-but-2-enedioic acid;3-methoxy-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzonitrile (CID 158801324) is (E)-but-2-enedioic acid;3-methoxy-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzonitrile.
What is the SMILES notation for (E)-but-2-enedioic acid;3-methoxy-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzonitrile?
The canonical SMILES for (E)-but-2-enedioic acid;3-methoxy-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzonitrile is COc1cc(C#N)ccc1OC[C@@H]1CNCC[C@H]1c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-methoxy-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzonitrile?
The InChIKey is FCCLTGSYDYBURJ-JMWOCPPISA-N. The full InChI is InChI=1S/C20H22N2O2.C4H4O4/c1-23-20-11-15(12-21)7-8-19(20)24-14-17-13-22-10-9-18(17)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h2-8,11,17-18,22H,9-10,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,18-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;3-methoxy-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzonitrile?
(E)-but-2-enedioic acid;3-methoxy-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzonitrile has a molecular weight of 438.48 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-methoxy-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 158801324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).