phenyl 2-[11,16-dioxo-20-(2-oxo-2-phenoxyethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaen-7-yl]acetate

C42H24N4O6 — CID 154985400

IUPACphenyl 2-[11,16-dioxo-20-(2-oxo-2-phenoxyethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaen-7-yl]acetate
SMILESO=C(Cc1ccc2nc3c4ccc5c6c(ccc(c(=O)n3c2c1)c46)c(=O)n1c2cc(CC(=O)Oc3ccccc3)ccc2nc51)Oc1ccccc1
InChIInChI=1S/C42H24N4O6/c47-35(51-25-7-3-1-4-8-25)21-23-11-17-31-33(19-23)45-39(43-31)27-13-14-28-38-30(16-15-29(37(27)38)41(45)49)42(50)46-34-20-24(12-18-32(34)44-40(28)46)22-36(48)52-26-9-5-2-6-10-26/h1-20H,21-22H2
InChIKeyYAJNEOIWMKROFV-UHFFFAOYSA-N
MW680.68 g/mol
LogP6.64
Rot. Bonds6

About phenyl 2-[11,16-dioxo-20-(2-oxo-2-phenoxyethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaen-7-yl]acetate

phenyl 2-[11,16-dioxo-20-(2-oxo-2-phenoxyethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaen-7-yl]acetate (PubChem CID 154985400) has the molecular formula C42H24N4O6 and a molecular weight of 680.68 g/mol. Its IUPAC name is phenyl 2-[11,16-dioxo-20-(2-oxo-2-phenoxyethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaen-7-yl]acetate.

Molecular Properties

Compound Namephenyl 2-[11,16-dioxo-20-(2-oxo-2-phenoxyethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaen-7-yl]acetate
PubChem CID154985400
Molecular FormulaC42H24N4O6
Molecular Weight680.68 g/mol
Exact Mass680.17
IUPAC Namephenyl 2-[11,16-dioxo-20-(2-oxo-2-phenoxyethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaen-7-yl]acetate
SMILESO=C(Cc1ccc2nc3c4ccc5c6c(ccc(c(=O)n3c2c1)c46)c(=O)n1c2cc(CC(=O)Oc3ccccc3)ccc2nc51)Oc1ccccc1
InChIInChI=1S/C42H24N4O6/c47-35(51-25-7-3-1-4-8-25)21-23-11-17-31-33(19-23)45-39(43-31)27-13-14-28-38-30(16-15-29(37(27)38)41(45)49)42(50)46-34-20-24(12-18-32(34)44-40(28)46)22-36(48)52-26-9-5-2-6-10-26/h1-20H,21-22H2
InChIKeyYAJNEOIWMKROFV-UHFFFAOYSA-N
XLogP6.64
TPSA121.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.68
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze phenyl 2-[11,16-dioxo-20-(2-oxo-2-phenoxyethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaen-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[11,16-dioxo-20-(2-oxo-2-phenoxyethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaen-7-yl]acetate?
The IUPAC name of phenyl 2-[11,16-dioxo-20-(2-oxo-2-phenoxyethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaen-7-yl]acetate (CID 154985400) is phenyl 2-[11,16-dioxo-20-(2-oxo-2-phenoxyethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaen-7-yl]acetate.
What is the SMILES notation for phenyl 2-[11,16-dioxo-20-(2-oxo-2-phenoxyethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaen-7-yl]acetate?
The canonical SMILES for phenyl 2-[11,16-dioxo-20-(2-oxo-2-phenoxyethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaen-7-yl]acetate is O=C(Cc1ccc2nc3c4ccc5c6c(ccc(c(=O)n3c2c1)c46)c(=O)n1c2cc(CC(=O)Oc3ccccc3)ccc2nc51)Oc1ccccc1.
What is the InChIKey of phenyl 2-[11,16-dioxo-20-(2-oxo-2-phenoxyethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaen-7-yl]acetate?
The InChIKey is YAJNEOIWMKROFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4O6/c47-35(51-25-7-3-1-4-8-25)21-23-11-17-31-33(19-23)45-39(43-31)27-13-14-28-38-30(16-15-29(37(27)38)41(45)49)42(50)46-34-20-24(12-18-32(34)44-40(28)46)22-36(48)52-26-9-5-2-6-10-26/h1-20H,21-22H2.
What are the key properties of phenyl 2-[11,16-dioxo-20-(2-oxo-2-phenoxyethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaen-7-yl]acetate?
phenyl 2-[11,16-dioxo-20-(2-oxo-2-phenoxyethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaen-7-yl]acetate has a molecular weight of 680.68 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[11,16-dioxo-20-(2-oxo-2-phenoxyethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaen-7-yl]acetate is sourced from PubChem (CID 154985400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).