[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate

C39H28N2O9 — CID 137071453

IUPAC[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate
SMILESCC(=O)Oc1ccc(C(=O)C(=O)c2cccc(C(=O)Oc3ccc(NC(=O)c4ccc(-n5c(O)c6c(c5O)C5C=CC6C5)cc4)cc3)c2)cc1
InChIInChI=1S/C39H28N2O9/c1-21(42)49-30-15-9-22(10-16-30)34(43)35(44)26-3-2-4-27(20-26)39(48)50-31-17-11-28(12-18-31)40-36(45)23-7-13-29(14-8-23)41-37(46)32-24-5-6-25(19-24)33(32)38(41)47/h2-18,20,24-25,46-47H,19H2,1H3,(H,40,45)
InChIKeyRLFMONUNKJQNSF-UHFFFAOYSA-N
MW668.66 g/mol
LogP6.49
Rot. Bonds9

About [4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate

[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate (PubChem CID 137071453) has the molecular formula C39H28N2O9 and a molecular weight of 668.66 g/mol. Its IUPAC name is [4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate.

Molecular Properties

Compound Name[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate
PubChem CID137071453
Molecular FormulaC39H28N2O9
Molecular Weight668.66 g/mol
Exact Mass668.18
IUPAC Name[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate
SMILESCC(=O)Oc1ccc(C(=O)C(=O)c2cccc(C(=O)Oc3ccc(NC(=O)c4ccc(-n5c(O)c6c(c5O)C5C=CC6C5)cc4)cc3)c2)cc1
InChIInChI=1S/C39H28N2O9/c1-21(42)49-30-15-9-22(10-16-30)34(43)35(44)26-3-2-4-27(20-26)39(48)50-31-17-11-28(12-18-31)40-36(45)23-7-13-29(14-8-23)41-37(46)32-24-5-6-25(19-24)33(32)38(41)47/h2-18,20,24-25,46-47H,19H2,1H3,(H,40,45)
InChIKeyRLFMONUNKJQNSF-UHFFFAOYSA-N
XLogP6.49
TPSA161.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.66
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate?
The IUPAC name of [4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate (CID 137071453) is [4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate.
What is the SMILES notation for [4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate?
The canonical SMILES for [4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate is CC(=O)Oc1ccc(C(=O)C(=O)c2cccc(C(=O)Oc3ccc(NC(=O)c4ccc(-n5c(O)c6c(c5O)C5C=CC6C5)cc4)cc3)c2)cc1.
What is the InChIKey of [4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate?
The InChIKey is RLFMONUNKJQNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N2O9/c1-21(42)49-30-15-9-22(10-16-30)34(43)35(44)26-3-2-4-27(20-26)39(48)50-31-17-11-28(12-18-31)40-36(45)23-7-13-29(14-8-23)41-37(46)32-24-5-6-25(19-24)33(32)38(41)47/h2-18,20,24-25,46-47H,19H2,1H3,(H,40,45).
What are the key properties of [4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate?
[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate has a molecular weight of 668.66 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate is sourced from PubChem (CID 137071453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).