1-chloro-4,5-bis(methoxycarbonyl)-9,10-dioxoanthracene-2-carboxylic acid

C19H11ClO8 — CID 67738968

IUPAC1-chloro-4,5-bis(methoxycarbonyl)-9,10-dioxoanthracene-2-carboxylic acid
SMILESCOC(=O)c1cccc2c1C(=O)c1c(C(=O)OC)cc(C(=O)O)c(Cl)c1C2=O
InChIInChI=1S/C19H11ClO8/c1-27-18(25)8-5-3-4-7-11(8)16(22)12-9(19(26)28-2)6-10(17(23)24)14(20)13(12)15(7)21/h3-6H,1-2H3,(H,23,24)
InChIKeyATCWHCGGCUSMAR-UHFFFAOYSA-N
MW402.74 g/mol
LogP2.39
Rot. Bonds3

About 1-chloro-4,5-bis(methoxycarbonyl)-9,10-dioxoanthracene-2-carboxylic acid

1-chloro-4,5-bis(methoxycarbonyl)-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 67738968) has the molecular formula C19H11ClO8 and a molecular weight of 402.74 g/mol. Its IUPAC name is 1-chloro-4,5-bis(methoxycarbonyl)-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name1-chloro-4,5-bis(methoxycarbonyl)-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID67738968
Molecular FormulaC19H11ClO8
Molecular Weight402.74 g/mol
Exact Mass402.01
IUPAC Name1-chloro-4,5-bis(methoxycarbonyl)-9,10-dioxoanthracene-2-carboxylic acid
SMILESCOC(=O)c1cccc2c1C(=O)c1c(C(=O)OC)cc(C(=O)O)c(Cl)c1C2=O
InChIInChI=1S/C19H11ClO8/c1-27-18(25)8-5-3-4-7-11(8)16(22)12-9(19(26)28-2)6-10(17(23)24)14(20)13(12)15(7)21/h3-6H,1-2H3,(H,23,24)
InChIKeyATCWHCGGCUSMAR-UHFFFAOYSA-N
XLogP2.39
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.74
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4,5-bis(methoxycarbonyl)-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 1-chloro-4,5-bis(methoxycarbonyl)-9,10-dioxoanthracene-2-carboxylic acid (CID 67738968) is 1-chloro-4,5-bis(methoxycarbonyl)-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 1-chloro-4,5-bis(methoxycarbonyl)-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 1-chloro-4,5-bis(methoxycarbonyl)-9,10-dioxoanthracene-2-carboxylic acid is COC(=O)c1cccc2c1C(=O)c1c(C(=O)OC)cc(C(=O)O)c(Cl)c1C2=O.
What is the InChIKey of 1-chloro-4,5-bis(methoxycarbonyl)-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is ATCWHCGGCUSMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClO8/c1-27-18(25)8-5-3-4-7-11(8)16(22)12-9(19(26)28-2)6-10(17(23)24)14(20)13(12)15(7)21/h3-6H,1-2H3,(H,23,24).
What are the key properties of 1-chloro-4,5-bis(methoxycarbonyl)-9,10-dioxoanthracene-2-carboxylic acid?
1-chloro-4,5-bis(methoxycarbonyl)-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 402.74 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4,5-bis(methoxycarbonyl)-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 67738968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).