4,5-dimethoxy-1-[methyl(phenylmethoxy)carbamoyl]-9,10-dioxoanthracene-2-carboxylic acid

C26H21NO8 — CID 174323310

IUPAC4,5-dimethoxy-1-[methyl(phenylmethoxy)carbamoyl]-9,10-dioxoanthracene-2-carboxylic acid
SMILESCOc1cccc2c1C(=O)c1c(OC)cc(C(=O)O)c(C(=O)N(C)OCc3ccccc3)c1C2=O
InChIInChI=1S/C26H21NO8/c1-27(35-13-14-8-5-4-6-9-14)25(30)20-16(26(31)32)12-18(34-3)21-22(20)23(28)15-10-7-11-17(33-2)19(15)24(21)29/h4-12H,13H2,1-3H3,(H,31,32)
InChIKeyWEBQOGREESAOIK-UHFFFAOYSA-N
MW475.45 g/mol
LogP3.38
Rot. Bonds7

About 4,5-dimethoxy-1-[methyl(phenylmethoxy)carbamoyl]-9,10-dioxoanthracene-2-carboxylic acid

4,5-dimethoxy-1-[methyl(phenylmethoxy)carbamoyl]-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 174323310) has the molecular formula C26H21NO8 and a molecular weight of 475.45 g/mol. Its IUPAC name is 4,5-dimethoxy-1-[methyl(phenylmethoxy)carbamoyl]-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethoxy-1-[methyl(phenylmethoxy)carbamoyl]-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID174323310
Molecular FormulaC26H21NO8
Molecular Weight475.45 g/mol
Exact Mass475.13
IUPAC Name4,5-dimethoxy-1-[methyl(phenylmethoxy)carbamoyl]-9,10-dioxoanthracene-2-carboxylic acid
SMILESCOc1cccc2c1C(=O)c1c(OC)cc(C(=O)O)c(C(=O)N(C)OCc3ccccc3)c1C2=O
InChIInChI=1S/C26H21NO8/c1-27(35-13-14-8-5-4-6-9-14)25(30)20-16(26(31)32)12-18(34-3)21-22(20)23(28)15-10-7-11-17(33-2)19(15)24(21)29/h4-12H,13H2,1-3H3,(H,31,32)
InChIKeyWEBQOGREESAOIK-UHFFFAOYSA-N
XLogP3.38
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-1-[methyl(phenylmethoxy)carbamoyl]-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 4,5-dimethoxy-1-[methyl(phenylmethoxy)carbamoyl]-9,10-dioxoanthracene-2-carboxylic acid (CID 174323310) is 4,5-dimethoxy-1-[methyl(phenylmethoxy)carbamoyl]-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 4,5-dimethoxy-1-[methyl(phenylmethoxy)carbamoyl]-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 4,5-dimethoxy-1-[methyl(phenylmethoxy)carbamoyl]-9,10-dioxoanthracene-2-carboxylic acid is COc1cccc2c1C(=O)c1c(OC)cc(C(=O)O)c(C(=O)N(C)OCc3ccccc3)c1C2=O.
What is the InChIKey of 4,5-dimethoxy-1-[methyl(phenylmethoxy)carbamoyl]-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is WEBQOGREESAOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO8/c1-27(35-13-14-8-5-4-6-9-14)25(30)20-16(26(31)32)12-18(34-3)21-22(20)23(28)15-10-7-11-17(33-2)19(15)24(21)29/h4-12H,13H2,1-3H3,(H,31,32).
What are the key properties of 4,5-dimethoxy-1-[methyl(phenylmethoxy)carbamoyl]-9,10-dioxoanthracene-2-carboxylic acid?
4,5-dimethoxy-1-[methyl(phenylmethoxy)carbamoyl]-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 475.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-1-[methyl(phenylmethoxy)carbamoyl]-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 174323310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).