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

C19H20BrNO4 — CID 78332147

IUPAC7-bromo-2-(2-hydroxyethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1C2=C(OC3CCC(Br)CC13)C(=O)N(CCO)C2c1ccccc1
InChIInChI=1S/C19H20BrNO4/c20-12-6-7-14-13(10-12)17(23)15-16(11-4-2-1-3-5-11)21(8-9-22)19(24)18(15)25-14/h1-5,12-14,16,22H,6-10H2
InChIKeyFKDHCNMVDMVWBO-UHFFFAOYSA-N
MW406.28 g/mol
LogP2.35
Rot. Bonds3

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

7-bromo-2-(2-hydroxyethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78332147) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is 7-bromo-2-(2-hydroxyethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-2-(2-hydroxyethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78332147
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name7-bromo-2-(2-hydroxyethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1C2=C(OC3CCC(Br)CC13)C(=O)N(CCO)C2c1ccccc1
InChIInChI=1S/C19H20BrNO4/c20-12-6-7-14-13(10-12)17(23)15-16(11-4-2-1-3-5-11)21(8-9-22)19(24)18(15)25-14/h1-5,12-14,16,22H,6-10H2
InChIKeyFKDHCNMVDMVWBO-UHFFFAOYSA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-1-(3-fluorophenyl)-2-(2-hydroxyethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78203138
7-bromo-2-(furan-2-ylmethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254578
7-chloro-2-(2-morpholin-4-ylethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78264719
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
7-fluoro-1-(4-fluorophenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78263701
7-chloro-2-(3-morpholin-4-ylpropyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78264706
7-bromo-1-(2-fluorophenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255949
7-fluoro-2-(furan-2-ylmethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78330891
7-chloro-2-(2-hydroxyethyl)-1-(3-hydroxyphenyl)-6-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78248913
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
2-[2-(diethylamino)ethyl]-6,7-dimethyl-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74711240
2-(furan-2-ylmethyl)-6,7-dimethyl-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255444

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(2-hydroxyethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-2-(2-hydroxyethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78332147) is 7-bromo-2-(2-hydroxyethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-2-(2-hydroxyethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-2-(2-hydroxyethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1C2=C(OC3CCC(Br)CC13)C(=O)N(CCO)C2c1ccccc1.
What is the InChIKey of 7-bromo-2-(2-hydroxyethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is FKDHCNMVDMVWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c20-12-6-7-14-13(10-12)17(23)15-16(11-4-2-1-3-5-11)21(8-9-22)19(24)18(15)25-14/h1-5,12-14,16,22H,6-10H2.
What are the key properties of 7-bromo-2-(2-hydroxyethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-2-(2-hydroxyethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 406.28 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(2-hydroxyethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78332147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).