1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H30N2O5 — CID 73262046

IUPAC1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2Cc2ccncc2)cc1OCC
InChIInChI=1S/C28H30N2O5/c1-3-15-34-22-10-9-19(16-23(22)33-4-2)25-24-26(31)20-7-5-6-8-21(20)35-27(24)28(32)30(25)17-18-11-13-29-14-12-18/h3,9-14,16,20-21,25H,1,4-8,15,17H2,2H3
InChIKeySURSVXNLJAVXCV-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.54
Rot. Bonds8

About 1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 73262046) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID73262046
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2Cc2ccncc2)cc1OCC
InChIInChI=1S/C28H30N2O5/c1-3-15-34-22-10-9-19(16-23(22)33-4-2)25-24-26(31)20-7-5-6-8-21(20)35-27(24)28(32)30(25)17-18-11-13-29-14-12-18/h3,9-14,16,20-21,25H,1,4-8,15,17H2,2H3
InChIKeySURSVXNLJAVXCV-UHFFFAOYSA-N
XLogP4.54
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 73262046) is 1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2Cc2ccncc2)cc1OCC.
What is the InChIKey of 1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is SURSVXNLJAVXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-3-15-34-22-10-9-19(16-23(22)33-4-2)25-24-26(31)20-7-5-6-8-21(20)35-27(24)28(32)30(25)17-18-11-13-29-14-12-18/h3,9-14,16,20-21,25H,1,4-8,15,17H2,2H3.
What are the key properties of 1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 474.56 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 73262046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).