N-(9,10-dioxoanthracen-2-yl)-3,4,5-triethoxybenzamide

C27H25NO6 — CID 2892221

IUPACN-(9,10-dioxoanthracen-2-yl)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc(OCC)c1OCC
InChIInChI=1S/C27H25NO6/c1-4-32-22-13-16(14-23(33-5-2)26(22)34-6-3)27(31)28-17-11-12-20-21(15-17)25(30)19-10-8-7-9-18(19)24(20)29/h7-15H,4-6H2,1-3H3,(H,28,31)
InChIKeyMKQVDSXQKADBBA-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.91
Rot. Bonds8

About N-(9,10-dioxoanthracen-2-yl)-3,4,5-triethoxybenzamide

N-(9,10-dioxoanthracen-2-yl)-3,4,5-triethoxybenzamide (PubChem CID 2892221) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-2-yl)-3,4,5-triethoxybenzamide
PubChem CID2892221
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC NameN-(9,10-dioxoanthracen-2-yl)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc(OCC)c1OCC
InChIInChI=1S/C27H25NO6/c1-4-32-22-13-16(14-23(33-5-2)26(22)34-6-3)27(31)28-17-11-12-20-21(15-17)25(30)19-10-8-7-9-18(19)24(20)29/h7-15H,4-6H2,1-3H3,(H,28,31)
InChIKeyMKQVDSXQKADBBA-UHFFFAOYSA-N
XLogP4.91
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-triethoxy-N-[3-[(3,4,5-triethoxybenzoyl)amino]phenyl]benzamide
CID 5007008
N-[4-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 24658864
N-(9,10-dioxoanthracen-2-yl)-9,10-dioxoanthracene-2-carboxamide
CID 122363971
N-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-3,4,5-triethoxybenzamide
CID 15990247
N-[3-[(2-cyanoacetyl)amino]phenyl]-3,4,5-triethoxybenzamide
CID 108922676
3-butoxy-N-(9,10-dioxoanthracen-2-yl)benzamide
CID 3976635
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
3,4,5-triethoxy-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 9219654
3,4,5-triethoxy-N-(2-propan-2-ylphenyl)benzamide
CID 1350696
N-(4-cyanophenyl)-3,4,5-triethoxybenzamide
CID 1129663
N-[4-(dimethylcarbamoyl)phenyl]-3,4,5-triethoxybenzamide
CID 7944350
N-[4-[(3,4,5-triethoxybenzoyl)amino]phenyl]furan-2-carboxamide
CID 1112721

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-3,4,5-triethoxybenzamide?
The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-3,4,5-triethoxybenzamide (CID 2892221) is N-(9,10-dioxoanthracen-2-yl)-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-3,4,5-triethoxybenzamide?
The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc(OCC)c1OCC.
What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-3,4,5-triethoxybenzamide?
The InChIKey is MKQVDSXQKADBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6/c1-4-32-22-13-16(14-23(33-5-2)26(22)34-6-3)27(31)28-17-11-12-20-21(15-17)25(30)19-10-8-7-9-18(19)24(20)29/h7-15H,4-6H2,1-3H3,(H,28,31).
What are the key properties of N-(9,10-dioxoanthracen-2-yl)-3,4,5-triethoxybenzamide?
N-(9,10-dioxoanthracen-2-yl)-3,4,5-triethoxybenzamide has a molecular weight of 459.50 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-2-yl)-3,4,5-triethoxybenzamide is sourced from PubChem (CID 2892221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).