2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C16H18N2O4 — CID 139233821

IUPAC2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1cc(/C=N/N2C(=O)C3CCCCC3C2=O)ccc1O
InChIInChI=1S/C16H18N2O4/c1-22-14-8-10(6-7-13(14)19)9-17-18-15(20)11-4-2-3-5-12(11)16(18)21/h6-9,11-12,19H,2-5H2,1H3/b17-9+
InChIKeyYUPDWEUWRMQQPN-RQZCQDPDSA-N
MW302.33 g/mol
LogP1.91
Rot. Bonds3

About 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 139233821) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID139233821
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1cc(/C=N/N2C(=O)C3CCCCC3C2=O)ccc1O
InChIInChI=1S/C16H18N2O4/c1-22-14-8-10(6-7-13(14)19)9-17-18-15(20)11-4-2-3-5-12(11)16(18)21/h6-9,11-12,19H,2-5H2,1H3/b17-9+
InChIKeyYUPDWEUWRMQQPN-RQZCQDPDSA-N
XLogP1.91
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 139233821) is 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is COc1cc(/C=N/N2C(=O)C3CCCCC3C2=O)ccc1O.
What is the InChIKey of 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is YUPDWEUWRMQQPN-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-22-14-8-10(6-7-13(14)19)9-17-18-15(20)11-4-2-3-5-12(11)16(18)21/h6-9,11-12,19H,2-5H2,1H3/b17-9+.
What are the key properties of 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 302.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 139233821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).