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

C29H29NO7 — CID 74685421

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C29H29NO7/c1-3-12-34-21-11-9-18(14-23(21)33-2)26-25-27(31)19-6-4-5-7-20(19)37-28(25)29(32)30(26)15-17-8-10-22-24(13-17)36-16-35-22/h3,8-11,13-14,19-20,26H,1,4-7,12,15-16H2,2H3
InChIKeyIJTOISVDUJPNGR-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.48
Rot. Bonds7

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

2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 74685421) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID74685421
Molecular FormulaC29H29NO7
Molecular Weight503.55 g/mol
Exact Mass503.19
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C29H29NO7/c1-3-12-34-21-11-9-18(14-23(21)33-2)26-25-27(31)19-6-4-5-7-20(19)37-28(25)29(32)30(26)15-17-8-10-22-24(13-17)36-16-35-22/h3,8-11,13-14,19-20,26H,1,4-7,12,15-16H2,2H3
InChIKeyIJTOISVDUJPNGR-UHFFFAOYSA-N
XLogP4.48
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethoxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78263924
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74685409
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
1-(4-hydroxy-3-methoxyphenyl)-2-[(4-methylphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261453
1-(4-butoxy-3-methoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261381
1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73262294
2-(furan-2-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255480
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261483
2-butyl-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261130
1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78248172
1-(3,4-diethoxyphenyl)-2-(2-hydroxyethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73260037
1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78248988

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 74685421) is 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-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)N2Cc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is IJTOISVDUJPNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO7/c1-3-12-34-21-11-9-18(14-23(21)33-2)26-25-27(31)19-6-4-5-7-20(19)37-28(25)29(32)30(26)15-17-8-10-22-24(13-17)36-16-35-22/h3,8-11,13-14,19-20,26H,1,4-7,12,15-16H2,2H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 503.55 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 74685421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).