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

C44H32N2O8 — CID 91552258

IUPAC[4-[4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
SMILESO=C(Oc1ccc(-c2ccc(OC(=O)c3ccc(-n4c(O)c5c(c4O)C4C=CC5C4)cc3)cc2)cc1)c1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)cc1
InChIInChI=1S/C44H32N2O8/c47-39-35-27-1-2-28(21-27)36(35)40(48)45(39)31-13-5-25(6-14-31)43(51)53-33-17-9-23(10-18-33)24-11-19-34(20-12-24)54-44(52)26-7-15-32(16-8-26)46-41(49)37-29-3-4-30(22-29)38(37)42(46)50/h1-20,27-30,47-50H,21-22H2
InChIKeyMSLLUBIGQCENOM-UHFFFAOYSA-N
MW716.75 g/mol
LogP8.48
Rot. Bonds7

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

[4-[4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate (PubChem CID 91552258) has the molecular formula C44H32N2O8 and a molecular weight of 716.75 g/mol. Its IUPAC name is [4-[4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate.

Molecular Properties

Compound Name[4-[4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
PubChem CID91552258
Molecular FormulaC44H32N2O8
Molecular Weight716.75 g/mol
Exact Mass716.22
IUPAC Name[4-[4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
SMILESO=C(Oc1ccc(-c2ccc(OC(=O)c3ccc(-n4c(O)c5c(c4O)C4C=CC5C4)cc3)cc2)cc1)c1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)cc1
InChIInChI=1S/C44H32N2O8/c47-39-35-27-1-2-28(21-27)36(35)40(48)45(39)31-13-5-25(6-14-31)43(51)53-33-17-9-23(10-18-33)24-11-19-34(20-12-24)54-44(52)26-7-15-32(16-8-26)46-41(49)37-29-3-4-30(22-29)38(37)42(46)50/h1-20,27-30,47-50H,21-22H2
InChIKeyMSLLUBIGQCENOM-UHFFFAOYSA-N
XLogP8.48
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.75
LogP ≤ 58.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
The IUPAC name of [4-[4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate (CID 91552258) is [4-[4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate.
What is the SMILES notation for [4-[4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
The canonical SMILES for [4-[4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate is O=C(Oc1ccc(-c2ccc(OC(=O)c3ccc(-n4c(O)c5c(c4O)C4C=CC5C4)cc3)cc2)cc1)c1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)cc1.
What is the InChIKey of [4-[4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
The InChIKey is MSLLUBIGQCENOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2O8/c47-39-35-27-1-2-28(21-27)36(35)40(48)45(39)31-13-5-25(6-14-31)43(51)53-33-17-9-23(10-18-33)24-11-19-34(20-12-24)54-44(52)26-7-15-32(16-8-26)46-41(49)37-29-3-4-30(22-29)38(37)42(46)50/h1-20,27-30,47-50H,21-22H2.
What are the key properties of [4-[4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
[4-[4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate has a molecular weight of 716.75 g/mol, XLogP of 8.48, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate is sourced from PubChem (CID 91552258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).