7-[4-hydroxy-5-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]pentyl]-2-(4-hydroxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C38H43NO9 — CID 176877964

IUPAC7-[4-hydroxy-5-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]pentyl]-2-(4-hydroxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCOCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CCCC34C=CC(O3)C3C(=O)N(c5ccc(O)cc5)C(=O)C34)cc2)cc1
InChIInChI=1S/C38H43NO9/c1-37(2,25-8-16-31(17-9-25)47-23-29(42)21-45-3)24-6-14-30(15-7-24)46-22-28(41)5-4-19-38-20-18-32(48-38)33-34(38)36(44)39(35(33)43)26-10-12-27(40)13-11-26/h6-18,20,28-29,32-34,40-42H,4-5,19,21-23H2,1-3H3
InChIKeyFXYSNRLDHFIXOW-UHFFFAOYSA-N
MW657.76 g/mol
LogP4.53
Rot. Bonds15

About 7-[4-hydroxy-5-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]pentyl]-2-(4-hydroxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

7-[4-hydroxy-5-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]pentyl]-2-(4-hydroxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 176877964) has the molecular formula C38H43NO9 and a molecular weight of 657.76 g/mol. Its IUPAC name is 7-[4-hydroxy-5-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]pentyl]-2-(4-hydroxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name7-[4-hydroxy-5-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]pentyl]-2-(4-hydroxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID176877964
Molecular FormulaC38H43NO9
Molecular Weight657.76 g/mol
Exact Mass657.29
IUPAC Name7-[4-hydroxy-5-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]pentyl]-2-(4-hydroxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCOCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CCCC34C=CC(O3)C3C(=O)N(c5ccc(O)cc5)C(=O)C34)cc2)cc1
InChIInChI=1S/C38H43NO9/c1-37(2,25-8-16-31(17-9-25)47-23-29(42)21-45-3)24-6-14-30(15-7-24)46-22-28(41)5-4-19-38-20-18-32(48-38)33-34(38)36(44)39(35(33)43)26-10-12-27(40)13-11-26/h6-18,20,28-29,32-34,40-42H,4-5,19,21-23H2,1-3H3
InChIKeyFXYSNRLDHFIXOW-UHFFFAOYSA-N
XLogP4.53
TPSA134.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.76
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-hydroxy-5-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]pentyl]-2-(4-hydroxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 7-[4-hydroxy-5-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]pentyl]-2-(4-hydroxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 176877964) is 7-[4-hydroxy-5-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]pentyl]-2-(4-hydroxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 7-[4-hydroxy-5-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]pentyl]-2-(4-hydroxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 7-[4-hydroxy-5-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]pentyl]-2-(4-hydroxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is COCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CCCC34C=CC(O3)C3C(=O)N(c5ccc(O)cc5)C(=O)C34)cc2)cc1.
What is the InChIKey of 7-[4-hydroxy-5-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]pentyl]-2-(4-hydroxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is FXYSNRLDHFIXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43NO9/c1-37(2,25-8-16-31(17-9-25)47-23-29(42)21-45-3)24-6-14-30(15-7-24)46-22-28(41)5-4-19-38-20-18-32(48-38)33-34(38)36(44)39(35(33)43)26-10-12-27(40)13-11-26/h6-18,20,28-29,32-34,40-42H,4-5,19,21-23H2,1-3H3.
What are the key properties of 7-[4-hydroxy-5-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]pentyl]-2-(4-hydroxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
7-[4-hydroxy-5-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]pentyl]-2-(4-hydroxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 657.76 g/mol, XLogP of 4.53, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-hydroxy-5-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]pentyl]-2-(4-hydroxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 176877964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).