3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid

C27H21NO4 — CID 2871185

IUPAC3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
SMILESCC12c3ccccc3C(C)(c3ccccc31)C1C(=O)N(c3cccc(C(=O)O)c3)C(=O)C12
InChIInChI=1S/C27H21NO4/c1-26-17-10-3-5-12-19(17)27(2,20-13-6-4-11-18(20)26)22-21(26)23(29)28(24(22)30)16-9-7-8-15(14-16)25(31)32/h3-14,21-22H,1-2H3,(H,31,32)
InChIKeyGRYNUPJCHQDLHL-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.13
Rot. Bonds2

About 3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid

3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid (PubChem CID 2871185) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid.

Molecular Properties

Compound Name3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
PubChem CID2871185
Molecular FormulaC27H21NO4
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
SMILESCC12c3ccccc3C(C)(c3ccccc31)C1C(=O)N(c3cccc(C(=O)O)c3)C(=O)C12
InChIInChI=1S/C27H21NO4/c1-26-17-10-3-5-12-19(17)27(2,20-13-6-4-11-18(20)26)22-21(26)23(29)28(24(22)30)16-9-7-8-15(14-16)25(31)32/h3-14,21-22H,1-2H3,(H,31,32)
InChIKeyGRYNUPJCHQDLHL-UHFFFAOYSA-N
XLogP4.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid?
The IUPAC name of 3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid (CID 2871185) is 3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid.
What is the SMILES notation for 3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid?
The canonical SMILES for 3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid is CC12c3ccccc3C(C)(c3ccccc31)C1C(=O)N(c3cccc(C(=O)O)c3)C(=O)C12.
What is the InChIKey of 3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid?
The InChIKey is GRYNUPJCHQDLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4/c1-26-17-10-3-5-12-19(17)27(2,20-13-6-4-11-18(20)26)22-21(26)23(29)28(24(22)30)16-9-7-8-15(14-16)25(31)32/h3-14,21-22H,1-2H3,(H,31,32).
What are the key properties of 3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid?
3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid has a molecular weight of 423.47 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid is sourced from PubChem (CID 2871185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).