(3aR,9bS)-2-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile

C28H26N2O2 — CID 70161590

IUPAC(3aR,9bS)-2-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
SMILESCOc1ccc(/C=C/c2ccc(CN3C[C@@H]4COc5ccc(C#N)cc5[C@H]4C3)cc2)cc1
InChIInChI=1S/C28H26N2O2/c1-31-25-11-8-21(9-12-25)3-2-20-4-6-22(7-5-20)16-30-17-24-19-32-28-13-10-23(15-29)14-26(28)27(24)18-30/h2-14,24,27H,16-19H2,1H3/b3-2+/t24-,27+/m1/s1
InChIKeyZAIKGNZNAAUWLL-QZYUZCMCSA-N
MW422.53 g/mol
LogP5.35
Rot. Bonds5

About (3aR,9bS)-2-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile

(3aR,9bS)-2-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile (PubChem CID 70161590) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is (3aR,9bS)-2-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile.

Molecular Properties

Compound Name(3aR,9bS)-2-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
PubChem CID70161590
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name(3aR,9bS)-2-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
SMILESCOc1ccc(/C=C/c2ccc(CN3C[C@@H]4COc5ccc(C#N)cc5[C@H]4C3)cc2)cc1
InChIInChI=1S/C28H26N2O2/c1-31-25-11-8-21(9-12-25)3-2-20-4-6-22(7-5-20)16-30-17-24-19-32-28-13-10-23(15-29)14-26(28)27(24)18-30/h2-14,24,27H,16-19H2,1H3/b3-2+/t24-,27+/m1/s1
InChIKeyZAIKGNZNAAUWLL-QZYUZCMCSA-N
XLogP5.35
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-2-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
The IUPAC name of (3aR,9bS)-2-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile (CID 70161590) is (3aR,9bS)-2-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile.
What is the SMILES notation for (3aR,9bS)-2-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
The canonical SMILES for (3aR,9bS)-2-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile is COc1ccc(/C=C/c2ccc(CN3C[C@@H]4COc5ccc(C#N)cc5[C@H]4C3)cc2)cc1.
What is the InChIKey of (3aR,9bS)-2-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
The InChIKey is ZAIKGNZNAAUWLL-QZYUZCMCSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-31-25-11-8-21(9-12-25)3-2-20-4-6-22(7-5-20)16-30-17-24-19-32-28-13-10-23(15-29)14-26(28)27(24)18-30/h2-14,24,27H,16-19H2,1H3/b3-2+/t24-,27+/m1/s1.
What are the key properties of (3aR,9bS)-2-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
(3aR,9bS)-2-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile has a molecular weight of 422.53 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-2-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile is sourced from PubChem (CID 70161590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).