[4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate

C28H21NO9 — CID 177224196

IUPAC[4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
SMILESCC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)OCc3ccc(CNC=O)cc3)cc1C2=O
InChIInChI=1S/C28H21NO9/c1-15(31)37-22-5-3-4-20-24(22)27(34)25-21(26(20)33)10-19(11-23(25)38-16(2)32)28(35)36-13-18-8-6-17(7-9-18)12-29-14-30/h3-11,14H,12-13H2,1-2H3,(H,29,30)
InChIKeyLPCISOQUFKBWDX-UHFFFAOYSA-N
MW515.47 g/mol
LogP2.92
Rot. Bonds8

About [4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate

[4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate (PubChem CID 177224196) has the molecular formula C28H21NO9 and a molecular weight of 515.47 g/mol. Its IUPAC name is [4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID177224196
Molecular FormulaC28H21NO9
Molecular Weight515.47 g/mol
Exact Mass515.12
IUPAC Name[4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
SMILESCC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)OCc3ccc(CNC=O)cc3)cc1C2=O
InChIInChI=1S/C28H21NO9/c1-15(31)37-22-5-3-4-20-24(22)27(34)25-21(26(20)33)10-19(11-23(25)38-16(2)32)28(35)36-13-18-8-6-17(7-9-18)12-29-14-30/h3-11,14H,12-13H2,1-2H3,(H,29,30)
InChIKeyLPCISOQUFKBWDX-UHFFFAOYSA-N
XLogP2.92
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate (CID 177224196) is [4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate is CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)OCc3ccc(CNC=O)cc3)cc1C2=O.
What is the InChIKey of [4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is LPCISOQUFKBWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO9/c1-15(31)37-22-5-3-4-20-24(22)27(34)25-21(26(20)33)10-19(11-23(25)38-16(2)32)28(35)36-13-18-8-6-17(7-9-18)12-29-14-30/h3-11,14H,12-13H2,1-2H3,(H,29,30).
What are the key properties of [4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate?
[4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 515.47 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 177224196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).