1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

About 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19108780) has the molecular formula C26H28BrNO6 and a molecular weight of 530.42 g/mol. Its IUPAC name is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name	1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID	19108780
Molecular Formula	C26H28BrNO6
Molecular Weight	530.42 g/mol
Exact Mass	529.11
IUPAC Name	1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILES	COc1cc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCOC(C)C)cc(Br)c1O
InChI	InChI=1S/C26H28BrNO6/c1-13(2)33-8-6-7-28-22(16-11-17(27)23(29)19(12-16)32-5)21-24(30)20-15(4)9-14(3)10-18(20)34-25(21)26(28)31/h9-13,22,29H,6-8H2,1-5H3
InChIKey	BBOZKZYBBDVWCK-UHFFFAOYSA-N
XLogP	5.25
TPSA	89.21 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.42
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19108780) is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCOC(C)C)cc(Br)c1O.

What is the InChIKey of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is BBOZKZYBBDVWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrNO6/c1-13(2)33-8-6-7-28-22(16-11-17(27)23(29)19(12-16)32-5)21-24(30)20-15(4)9-14(3)10-18(20)34-25(21)26(28)31/h9-13,22,29H,6-8H2,1-5H3.

What are the key properties of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 530.42 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19108780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).