1-(3-ethoxy-4-hydroxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C20H23NO5 — CID 73262127

IUPAC1-(3-ethoxy-4-hydroxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2C)ccc1O
InChIInChI=1S/C20H23NO5/c1-3-25-15-10-11(8-9-13(15)22)17-16-18(23)12-6-4-5-7-14(12)26-19(16)20(24)21(17)2/h8-10,12,14,17,22H,3-7H2,1-2H3
InChIKeyDNCCPAVEAJGFTA-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.72
Rot. Bonds3

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

1-(3-ethoxy-4-hydroxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 73262127) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-(3-ethoxy-4-hydroxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-ethoxy-4-hydroxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID73262127
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name1-(3-ethoxy-4-hydroxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2C)ccc1O
InChIInChI=1S/C20H23NO5/c1-3-25-15-10-11(8-9-13(15)22)17-16-18(23)12-6-4-5-7-14(12)26-19(16)20(24)21(17)2/h8-10,12,14,17,22H,3-7H2,1-2H3
InChIKeyDNCCPAVEAJGFTA-UHFFFAOYSA-N
XLogP2.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-(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
2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-ethoxy-4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78249392
2-butyl-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261121
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
2-[2-(2-hydroxyethoxy)ethyl]-1-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73260090
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
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-(5-chloro-2-pyridinyl)-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255088
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
2-ethyl-1-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78334730

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-hydroxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-ethoxy-4-hydroxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 73262127) is 1-(3-ethoxy-4-hydroxyphenyl)-2-methyl-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-hydroxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-ethoxy-4-hydroxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2C)ccc1O.
What is the InChIKey of 1-(3-ethoxy-4-hydroxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is DNCCPAVEAJGFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-3-25-15-10-11(8-9-13(15)22)17-16-18(23)12-6-4-5-7-14(12)26-19(16)20(24)21(17)2/h8-10,12,14,17,22H,3-7H2,1-2H3.
What are the key properties of 1-(3-ethoxy-4-hydroxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-ethoxy-4-hydroxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 357.41 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-hydroxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 73262127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).