1,1-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-2-carbohydrazide

C27H28N2O7 — CID 118626947

IUPAC1,1-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-2-carbohydrazide
SMILESCOc1ccc(C23Oc4cc(OC)cc(OC)c4C2C(O)(O)C(C(=O)NN)C3c2ccccc2)cc1
InChIInChI=1S/C27H28N2O7/c1-33-17-11-9-16(10-12-17)26-22(15-7-5-4-6-8-15)23(25(30)29-28)27(31,32)24(26)21-19(35-3)13-18(34-2)14-20(21)36-26/h4-14,22-24,31-32H,28H2,1-3H3,(H,29,30)
InChIKeyPXFHMRLNWHWGHF-UHFFFAOYSA-N
MW492.53 g/mol
LogP2.17
Rot. Bonds6

About 1,1-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-2-carbohydrazide

1,1-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-2-carbohydrazide (PubChem CID 118626947) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is 1,1-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name1,1-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-2-carbohydrazide
PubChem CID118626947
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name1,1-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-2-carbohydrazide
SMILESCOc1ccc(C23Oc4cc(OC)cc(OC)c4C2C(O)(O)C(C(=O)NN)C3c2ccccc2)cc1
InChIInChI=1S/C27H28N2O7/c1-33-17-11-9-16(10-12-17)26-22(15-7-5-4-6-8-15)23(25(30)29-28)27(31,32)24(26)21-19(35-3)13-18(34-2)14-20(21)36-26/h4-14,22-24,31-32H,28H2,1-3H3,(H,29,30)
InChIKeyPXFHMRLNWHWGHF-UHFFFAOYSA-N
XLogP2.17
TPSA132.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-2-carbohydrazide?
The IUPAC name of 1,1-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-2-carbohydrazide (CID 118626947) is 1,1-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-2-carbohydrazide.
What is the SMILES notation for 1,1-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-2-carbohydrazide?
The canonical SMILES for 1,1-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-2-carbohydrazide is COc1ccc(C23Oc4cc(OC)cc(OC)c4C2C(O)(O)C(C(=O)NN)C3c2ccccc2)cc1.
What is the InChIKey of 1,1-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-2-carbohydrazide?
The InChIKey is PXFHMRLNWHWGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-33-17-11-9-16(10-12-17)26-22(15-7-5-4-6-8-15)23(25(30)29-28)27(31,32)24(26)21-19(35-3)13-18(34-2)14-20(21)36-26/h4-14,22-24,31-32H,28H2,1-3H3,(H,29,30).
What are the key properties of 1,1-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-2-carbohydrazide?
1,1-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-2-carbohydrazide has a molecular weight of 492.53 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-2-carbohydrazide is sourced from PubChem (CID 118626947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).