10-methoxy-6-(4-methoxyphenyl)-3,11-dioxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9-diene-4-carboxylic acid

C25H21NO7 — CID 129165083

IUPAC10-methoxy-6-(4-methoxyphenyl)-3,11-dioxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9-diene-4-carboxylic acid
SMILESCOc1ccc(C23Oc4cc(OC)c(=O)[nH]c4C2C(=O)C(C(=O)O)C3c2ccccc2)cc1
InChIInChI=1S/C25H21NO7/c1-31-15-10-8-14(9-11-15)25-19(13-6-4-3-5-7-13)18(24(29)30)22(27)20(25)21-16(33-25)12-17(32-2)23(28)26-21/h3-12,18-20H,1-2H3,(H,26,28)(H,29,30)
InChIKeyOEFFRRKJPOYYPP-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.83
Rot. Bonds5

About 10-methoxy-6-(4-methoxyphenyl)-3,11-dioxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9-diene-4-carboxylic acid

10-methoxy-6-(4-methoxyphenyl)-3,11-dioxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9-diene-4-carboxylic acid (PubChem CID 129165083) has the molecular formula C25H21NO7 and a molecular weight of 447.44 g/mol. Its IUPAC name is 10-methoxy-6-(4-methoxyphenyl)-3,11-dioxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9-diene-4-carboxylic acid.

Molecular Properties

Compound Name10-methoxy-6-(4-methoxyphenyl)-3,11-dioxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9-diene-4-carboxylic acid
PubChem CID129165083
Molecular FormulaC25H21NO7
Molecular Weight447.44 g/mol
Exact Mass447.13
IUPAC Name10-methoxy-6-(4-methoxyphenyl)-3,11-dioxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9-diene-4-carboxylic acid
SMILESCOc1ccc(C23Oc4cc(OC)c(=O)[nH]c4C2C(=O)C(C(=O)O)C3c2ccccc2)cc1
InChIInChI=1S/C25H21NO7/c1-31-15-10-8-14(9-11-15)25-19(13-6-4-3-5-7-13)18(24(29)30)22(27)20(25)21-16(33-25)12-17(32-2)23(28)26-21/h3-12,18-20H,1-2H3,(H,26,28)(H,29,30)
InChIKeyOEFFRRKJPOYYPP-UHFFFAOYSA-N
XLogP2.83
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-6-(4-methoxyphenyl)-3,11-dioxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9-diene-4-carboxylic acid?
The IUPAC name of 10-methoxy-6-(4-methoxyphenyl)-3,11-dioxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9-diene-4-carboxylic acid (CID 129165083) is 10-methoxy-6-(4-methoxyphenyl)-3,11-dioxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9-diene-4-carboxylic acid.
What is the SMILES notation for 10-methoxy-6-(4-methoxyphenyl)-3,11-dioxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9-diene-4-carboxylic acid?
The canonical SMILES for 10-methoxy-6-(4-methoxyphenyl)-3,11-dioxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9-diene-4-carboxylic acid is COc1ccc(C23Oc4cc(OC)c(=O)[nH]c4C2C(=O)C(C(=O)O)C3c2ccccc2)cc1.
What is the InChIKey of 10-methoxy-6-(4-methoxyphenyl)-3,11-dioxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9-diene-4-carboxylic acid?
The InChIKey is OEFFRRKJPOYYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO7/c1-31-15-10-8-14(9-11-15)25-19(13-6-4-3-5-7-13)18(24(29)30)22(27)20(25)21-16(33-25)12-17(32-2)23(28)26-21/h3-12,18-20H,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 10-methoxy-6-(4-methoxyphenyl)-3,11-dioxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9-diene-4-carboxylic acid?
10-methoxy-6-(4-methoxyphenyl)-3,11-dioxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9-diene-4-carboxylic acid has a molecular weight of 447.44 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-6-(4-methoxyphenyl)-3,11-dioxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9-diene-4-carboxylic acid is sourced from PubChem (CID 129165083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).