2-(2-hydroxyethyl)-1-[3-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C24H31NO5 — CID 73261241

IUPAC2-(2-hydroxyethyl)-1-[3-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)CCOc1cccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2CCO)c1
InChIInChI=1S/C24H31NO5/c1-15(2)10-13-29-17-7-5-6-16(14-17)21-20-22(27)18-8-3-4-9-19(18)30-23(20)24(28)25(21)11-12-26/h5-7,14-15,18-19,21,26H,3-4,8-13H2,1-2H3
InChIKeyDDLPFIIFGNSKJD-UHFFFAOYSA-N
MW413.51 g/mol
LogP3.40
Rot. Bonds7

About 2-(2-hydroxyethyl)-1-[3-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(2-hydroxyethyl)-1-[3-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 73261241) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-1-[3-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-1-[3-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID73261241
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name2-(2-hydroxyethyl)-1-[3-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)CCOc1cccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2CCO)c1
InChIInChI=1S/C24H31NO5/c1-15(2)10-13-29-17-7-5-6-16(14-17)21-20-22(27)18-8-3-4-9-19(18)30-23(20)24(28)25(21)11-12-26/h5-7,14-15,18-19,21,26H,3-4,8-13H2,1-2H3
InChIKeyDDLPFIIFGNSKJD-UHFFFAOYSA-N
XLogP3.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-hydroxyethyl)-1-[3-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-hydroxyethyl)-7-methyl-1-(3-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261395
2-(2-methoxyethyl)-1-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261410
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-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-(3-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78246396
1-(3,4-dichlorophenyl)-2-(2-hydroxyethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74525186
1-(3-methoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78256560
1-(3-propoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78332848
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-dichlorophenyl)-2-(3-hydroxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74525181
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
2-[2-(dimethylamino)ethyl]-6,7-dimethyl-1-(3-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74759370

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-1-[3-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(2-hydroxyethyl)-1-[3-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 73261241) is 2-(2-hydroxyethyl)-1-[3-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(2-hydroxyethyl)-1-[3-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(2-hydroxyethyl)-1-[3-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)CCOc1cccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2CCO)c1.
What is the InChIKey of 2-(2-hydroxyethyl)-1-[3-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is DDLPFIIFGNSKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-15(2)10-13-29-17-7-5-6-16(14-17)21-20-22(27)18-8-3-4-9-19(18)30-23(20)24(28)25(21)11-12-26/h5-7,14-15,18-19,21,26H,3-4,8-13H2,1-2H3.
What are the key properties of 2-(2-hydroxyethyl)-1-[3-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(2-hydroxyethyl)-1-[3-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 413.51 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-1-[3-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 73261241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).