ethyl 3-acetyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate

C29H26FN2O6+ — CID 91280399

IUPACethyl 3-acetyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate
SMILESCCOC(=O)C1=C(OCc2ccccc2)C2=NC=C(CC3C=CC(F)=CC3)C3OC(C(C)=O)=C[N+](=C23)C1=O
InChIInChI=1S/C29H26FN2O6/c1-3-36-29(35)23-27(37-16-19-7-5-4-6-8-19)24-25-26(38-22(17(2)33)15-32(25)28(23)34)20(14-31-24)13-18-9-11-21(30)12-10-18/h4-9,11-12,14-15,18,26H,3,10,13,16H2,1-2H3/q+1
InChIKeyKGHJHVDLKVYPNX-UHFFFAOYSA-N
MW517.53 g/mol
LogP4.00
Rot. Bonds8

About ethyl 3-acetyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate

ethyl 3-acetyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate (PubChem CID 91280399) has the molecular formula C29H26FN2O6+ and a molecular weight of 517.53 g/mol. Its IUPAC name is ethyl 3-acetyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate
PubChem CID91280399
Molecular FormulaC29H26FN2O6+
Molecular Weight517.53 g/mol
Exact Mass517.18
IUPAC Nameethyl 3-acetyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate
SMILESCCOC(=O)C1=C(OCc2ccccc2)C2=NC=C(CC3C=CC(F)=CC3)C3OC(C(C)=O)=C[N+](=C23)C1=O
InChIInChI=1S/C29H26FN2O6/c1-3-36-29(35)23-27(37-16-19-7-5-4-6-8-19)24-25-26(38-22(17(2)33)15-32(25)28(23)34)20(14-31-24)13-18-9-11-21(30)12-10-18/h4-9,11-12,14-15,18,26H,3,10,13,16H2,1-2H3/q+1
InChIKeyKGHJHVDLKVYPNX-UHFFFAOYSA-N
XLogP4.00
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 3-acetyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate?
The IUPAC name of ethyl 3-acetyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate (CID 91280399) is ethyl 3-acetyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate?
The canonical SMILES for ethyl 3-acetyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate is CCOC(=O)C1=C(OCc2ccccc2)C2=NC=C(CC3C=CC(F)=CC3)C3OC(C(C)=O)=C[N+](=C23)C1=O.
What is the InChIKey of ethyl 3-acetyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate?
The InChIKey is KGHJHVDLKVYPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN2O6/c1-3-36-29(35)23-27(37-16-19-7-5-4-6-8-19)24-25-26(38-22(17(2)33)15-32(25)28(23)34)20(14-31-24)13-18-9-11-21(30)12-10-18/h4-9,11-12,14-15,18,26H,3,10,13,16H2,1-2H3/q+1.
What are the key properties of ethyl 3-acetyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate?
ethyl 3-acetyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate has a molecular weight of 517.53 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate is sourced from PubChem (CID 91280399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).