methyl 4-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoyloxy]benzoate

C29H23NO6 — CID 2940335

IUPACmethyl 4-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)CCN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C29H23NO6/c1-35-29(34)16-10-12-17(13-11-16)36-22(31)14-15-30-27(32)25-23-18-6-2-3-7-19(18)24(26(25)28(30)33)21-9-5-4-8-20(21)23/h2-13,23-26H,14-15H2,1H3
InChIKeyHDGADFLOIICSDL-UHFFFAOYSA-N
MW481.50 g/mol
LogP3.66
Rot. Bonds5

About methyl 4-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoyloxy]benzoate

methyl 4-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoyloxy]benzoate (PubChem CID 2940335) has the molecular formula C29H23NO6 and a molecular weight of 481.50 g/mol. Its IUPAC name is methyl 4-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoyloxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoyloxy]benzoate
PubChem CID2940335
Molecular FormulaC29H23NO6
Molecular Weight481.50 g/mol
Exact Mass481.15
IUPAC Namemethyl 4-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)CCN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C29H23NO6/c1-35-29(34)16-10-12-17(13-11-16)36-22(31)14-15-30-27(32)25-23-18-6-2-3-7-19(18)24(26(25)28(30)33)21-9-5-4-8-20(21)23/h2-13,23-26H,14-15H2,1H3
InChIKeyHDGADFLOIICSDL-UHFFFAOYSA-N
XLogP3.66
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoyloxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoyloxy]benzoate?
The IUPAC name of methyl 4-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoyloxy]benzoate (CID 2940335) is methyl 4-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoyloxy]benzoate.
What is the SMILES notation for methyl 4-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoyloxy]benzoate?
The canonical SMILES for methyl 4-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoyloxy]benzoate is COC(=O)c1ccc(OC(=O)CCN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1.
What is the InChIKey of methyl 4-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoyloxy]benzoate?
The InChIKey is HDGADFLOIICSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO6/c1-35-29(34)16-10-12-17(13-11-16)36-22(31)14-15-30-27(32)25-23-18-6-2-3-7-19(18)24(26(25)28(30)33)21-9-5-4-8-20(21)23/h2-13,23-26H,14-15H2,1H3.
What are the key properties of methyl 4-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoyloxy]benzoate?
methyl 4-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoyloxy]benzoate has a molecular weight of 481.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoyloxy]benzoate is sourced from PubChem (CID 2940335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).