N-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbonyl)amino]phenyl]-1,4-dioxo-4a,5,6,7,8,8a-hexahydroisochromene-6-carboxamide

C25H26N2O8 — CID 144729757

IUPACN-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbonyl)amino]phenyl]-1,4-dioxo-4a,5,6,7,8,8a-hexahydroisochromene-6-carboxamide
SMILESO=C(Nc1ccc(NC(=O)C2CCC3C(=O)OC(=O)C3C2)cc1)C1CCC2C(=O)OCC(=O)C2C1
InChIInChI=1S/C25H26N2O8/c28-20-11-34-23(31)16-7-1-12(9-18(16)20)21(29)26-14-3-5-15(6-4-14)27-22(30)13-2-8-17-19(10-13)25(33)35-24(17)32/h3-6,12-13,16-19H,1-2,7-11H2,(H,26,29)(H,27,30)
InChIKeyQFEAIEBALNRVCY-UHFFFAOYSA-N
MW482.49 g/mol
LogP1.84
Rot. Bonds4

About N-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbonyl)amino]phenyl]-1,4-dioxo-4a,5,6,7,8,8a-hexahydroisochromene-6-carboxamide

N-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbonyl)amino]phenyl]-1,4-dioxo-4a,5,6,7,8,8a-hexahydroisochromene-6-carboxamide (PubChem CID 144729757) has the molecular formula C25H26N2O8 and a molecular weight of 482.49 g/mol. Its IUPAC name is N-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbonyl)amino]phenyl]-1,4-dioxo-4a,5,6,7,8,8a-hexahydroisochromene-6-carboxamide.

Molecular Properties

Compound NameN-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbonyl)amino]phenyl]-1,4-dioxo-4a,5,6,7,8,8a-hexahydroisochromene-6-carboxamide
PubChem CID144729757
Molecular FormulaC25H26N2O8
Molecular Weight482.49 g/mol
Exact Mass482.17
IUPAC NameN-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbonyl)amino]phenyl]-1,4-dioxo-4a,5,6,7,8,8a-hexahydroisochromene-6-carboxamide
SMILESO=C(Nc1ccc(NC(=O)C2CCC3C(=O)OC(=O)C3C2)cc1)C1CCC2C(=O)OCC(=O)C2C1
InChIInChI=1S/C25H26N2O8/c28-20-11-34-23(31)16-7-1-12(9-18(16)20)21(29)26-14-3-5-15(6-4-14)27-22(30)13-2-8-17-19(10-13)25(33)35-24(17)32/h3-6,12-13,16-19H,1-2,7-11H2,(H,26,29)(H,27,30)
InChIKeyQFEAIEBALNRVCY-UHFFFAOYSA-N
XLogP1.84
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbonyl)amino]phenyl]-1,4-dioxo-4a,5,6,7,8,8a-hexahydroisochromene-6-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbonyl)amino]phenyl]-1,4-dioxo-4a,5,6,7,8,8a-hexahydroisochromene-6-carboxamide?
The IUPAC name of N-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbonyl)amino]phenyl]-1,4-dioxo-4a,5,6,7,8,8a-hexahydroisochromene-6-carboxamide (CID 144729757) is N-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbonyl)amino]phenyl]-1,4-dioxo-4a,5,6,7,8,8a-hexahydroisochromene-6-carboxamide.
What is the SMILES notation for N-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbonyl)amino]phenyl]-1,4-dioxo-4a,5,6,7,8,8a-hexahydroisochromene-6-carboxamide?
The canonical SMILES for N-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbonyl)amino]phenyl]-1,4-dioxo-4a,5,6,7,8,8a-hexahydroisochromene-6-carboxamide is O=C(Nc1ccc(NC(=O)C2CCC3C(=O)OC(=O)C3C2)cc1)C1CCC2C(=O)OCC(=O)C2C1.
What is the InChIKey of N-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbonyl)amino]phenyl]-1,4-dioxo-4a,5,6,7,8,8a-hexahydroisochromene-6-carboxamide?
The InChIKey is QFEAIEBALNRVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O8/c28-20-11-34-23(31)16-7-1-12(9-18(16)20)21(29)26-14-3-5-15(6-4-14)27-22(30)13-2-8-17-19(10-13)25(33)35-24(17)32/h3-6,12-13,16-19H,1-2,7-11H2,(H,26,29)(H,27,30).
What are the key properties of N-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbonyl)amino]phenyl]-1,4-dioxo-4a,5,6,7,8,8a-hexahydroisochromene-6-carboxamide?
N-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbonyl)amino]phenyl]-1,4-dioxo-4a,5,6,7,8,8a-hexahydroisochromene-6-carboxamide has a molecular weight of 482.49 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbonyl)amino]phenyl]-1,4-dioxo-4a,5,6,7,8,8a-hexahydroisochromene-6-carboxamide is sourced from PubChem (CID 144729757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).