4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide

C23H17NO6 — CID 168785712

IUPAC4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)cc1
InChIInChI=1S/C23H17NO6/c1-30-14-7-5-12(6-8-14)11-24-23(29)13-9-16-20(18(26)10-13)22(28)19-15(21(16)27)3-2-4-17(19)25/h2-10,25-26H,11H2,1H3,(H,24,29)
InChIKeyLKARTHJJRCRQKW-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.81
Rot. Bonds4

About 4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide

4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide (PubChem CID 168785712) has the molecular formula C23H17NO6 and a molecular weight of 403.39 g/mol. Its IUPAC name is 4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound Name4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide
PubChem CID168785712
Molecular FormulaC23H17NO6
Molecular Weight403.39 g/mol
Exact Mass403.11
IUPAC Name4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)cc1
InChIInChI=1S/C23H17NO6/c1-30-14-7-5-12(6-8-14)11-24-23(29)13-9-16-20(18(26)10-13)22(28)19-15(21(16)27)3-2-4-17(19)25/h2-10,25-26H,11H2,1H3,(H,24,29)
InChIKeyLKARTHJJRCRQKW-UHFFFAOYSA-N
XLogP2.81
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydroxy-N-[3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl]-9,10-dioxoanthracene-2-carboxamide bromide
CID 175336365
4-methoxy-N-[[3-[[(4-methoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4118576
3-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 17171662
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10272573
N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 883831
4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 3581074
potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 42646236
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542
N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide
CID 147568072
2,6-dihydroxy-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 58981626
3,5-dimethoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 1011870
4-methoxy-N-[[3-[[(4-methylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]benzamide
CID 23988040

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of 4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide (CID 168785712) is 4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for 4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for 4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide is COc1ccc(CNC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)cc1.
What is the InChIKey of 4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is LKARTHJJRCRQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO6/c1-30-14-7-5-12(6-8-14)11-24-23(29)13-9-16-20(18(26)10-13)22(28)19-15(21(16)27)3-2-4-17(19)25/h2-10,25-26H,11H2,1H3,(H,24,29).
What are the key properties of 4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide?
4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 403.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 168785712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).