[5-(3-aminobenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-methylbenzoate

C26H23NO4 — CID 166987349

IUPAC[5-(3-aminobenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2cc3c(cc2OC(=O)c2cccc(N)c2)C2CCC3C2)c1
InChIInChI=1S/C26H23NO4/c1-15-4-2-5-18(10-15)25(28)30-23-13-21-16-8-9-17(11-16)22(21)14-24(23)31-26(29)19-6-3-7-20(27)12-19/h2-7,10,12-14,16-17H,8-9,11,27H2,1H3
InChIKeyUHUTXBSFUPOJLI-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.38
Rot. Bonds4

About [5-(3-aminobenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-methylbenzoate

[5-(3-aminobenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-methylbenzoate (PubChem CID 166987349) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is [5-(3-aminobenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-methylbenzoate.

Molecular Properties

Compound Name[5-(3-aminobenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-methylbenzoate
PubChem CID166987349
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name[5-(3-aminobenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2cc3c(cc2OC(=O)c2cccc(N)c2)C2CCC3C2)c1
InChIInChI=1S/C26H23NO4/c1-15-4-2-5-18(10-15)25(28)30-23-13-21-16-8-9-17(11-16)22(21)14-24(23)31-26(29)19-6-3-7-20(27)12-19/h2-7,10,12-14,16-17H,8-9,11,27H2,1H3
InChIKeyUHUTXBSFUPOJLI-UHFFFAOYSA-N
XLogP5.38
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(3-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-propan-2-ylbenzoate
CID 174180181
(5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate
CID 174180148
[5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-propan-2-ylbenzoate
CID 174180175
bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 142747872
[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl] 3-methylbenzoate
CID 67394004
cyclobutyl 3-methylbenzoate
CID 530470
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
(2,4,6-trimethylphenyl)methyl 3-aminobenzoate
CID 62548298
(2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid
CID 87481243
5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate
CID 110493634
(4,4-dimethylcyclohexyl) 3-aminobenzoate
CID 114341469
[4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate
CID 52916414

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminobenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-methylbenzoate?
The IUPAC name of [5-(3-aminobenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-methylbenzoate (CID 166987349) is [5-(3-aminobenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-methylbenzoate.
What is the SMILES notation for [5-(3-aminobenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-methylbenzoate?
The canonical SMILES for [5-(3-aminobenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2cc3c(cc2OC(=O)c2cccc(N)c2)C2CCC3C2)c1.
What is the InChIKey of [5-(3-aminobenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-methylbenzoate?
The InChIKey is UHUTXBSFUPOJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-15-4-2-5-18(10-15)25(28)30-23-13-21-16-8-9-17(11-16)22(21)14-24(23)31-26(29)19-6-3-7-20(27)12-19/h2-7,10,12-14,16-17H,8-9,11,27H2,1H3.
What are the key properties of [5-(3-aminobenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-methylbenzoate?
[5-(3-aminobenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-methylbenzoate has a molecular weight of 413.47 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminobenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-methylbenzoate is sourced from PubChem (CID 166987349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).