2,5-dihydroxy-1-N,4-N-bis(3-methylphenyl)-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxamide

C22H18N2O6 — CID 98096567

IUPAC2,5-dihydroxy-1-N,4-N-bis(3-methylphenyl)-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxamide
SMILESCc1cccc(NC(=O)C2=C(O)C(=O)C(C(=O)Nc3cccc(C)c3)=C(O)C2=O)c1
InChIInChI=1S/C22H18N2O6/c1-11-5-3-7-13(9-11)23-21(29)15-17(25)19(27)16(20(28)18(15)26)22(30)24-14-8-4-6-12(2)10-14/h3-10,25,28H,1-2H3,(H,23,29)(H,24,30)
InChIKeySZIVPPKIMGNZSC-UHFFFAOYSA-N
MW406.39 g/mol
LogP2.66
Rot. Bonds4

About 2,5-dihydroxy-1-N,4-N-bis(3-methylphenyl)-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxamide

2,5-dihydroxy-1-N,4-N-bis(3-methylphenyl)-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxamide (PubChem CID 98096567) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2,5-dihydroxy-1-N,4-N-bis(3-methylphenyl)-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxamide.

Molecular Properties

Compound Name2,5-dihydroxy-1-N,4-N-bis(3-methylphenyl)-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxamide
PubChem CID98096567
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name2,5-dihydroxy-1-N,4-N-bis(3-methylphenyl)-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxamide
SMILESCc1cccc(NC(=O)C2=C(O)C(=O)C(C(=O)Nc3cccc(C)c3)=C(O)C2=O)c1
InChIInChI=1S/C22H18N2O6/c1-11-5-3-7-13(9-11)23-21(29)15-17(25)19(27)16(20(28)18(15)26)22(30)24-14-8-4-6-12(2)10-14/h3-10,25,28H,1-2H3,(H,23,29)(H,24,30)
InChIKeySZIVPPKIMGNZSC-UHFFFAOYSA-N
XLogP2.66
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,6-dihydroxy-N-(3-methylphenyl)benzamide
CID 103748871
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CID 10843
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CID 925357
N-(3-hydroxyphenyl)-N'-(3-methylphenyl)oxamide
CID 10445826
2-bromo-N-(3-methylphenyl)benzamide
CID 532187
1-N-methyl-3-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 58018070
N-(3-methylphenyl)-9-oxofluorene-2-carboxamide
CID 42064187
1-hydroxy-3-(3-methylphenyl)urea
CID 10034960
3-[(3-methylphenyl)carbamoyl]benzoyl chloride
CID 101097986
3-chloro-N-(3-methylphenyl)benzamide
CID 722373
N-(3-methylphenyl)-4-[4-[(3-methylphenyl)carbamoyl]phenoxy]benzamide
CID 3539312
2-[(3-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270346

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-1-N,4-N-bis(3-methylphenyl)-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxamide?
The IUPAC name of 2,5-dihydroxy-1-N,4-N-bis(3-methylphenyl)-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxamide (CID 98096567) is 2,5-dihydroxy-1-N,4-N-bis(3-methylphenyl)-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxamide.
What is the SMILES notation for 2,5-dihydroxy-1-N,4-N-bis(3-methylphenyl)-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxamide?
The canonical SMILES for 2,5-dihydroxy-1-N,4-N-bis(3-methylphenyl)-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxamide is Cc1cccc(NC(=O)C2=C(O)C(=O)C(C(=O)Nc3cccc(C)c3)=C(O)C2=O)c1.
What is the InChIKey of 2,5-dihydroxy-1-N,4-N-bis(3-methylphenyl)-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxamide?
The InChIKey is SZIVPPKIMGNZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-11-5-3-7-13(9-11)23-21(29)15-17(25)19(27)16(20(28)18(15)26)22(30)24-14-8-4-6-12(2)10-14/h3-10,25,28H,1-2H3,(H,23,29)(H,24,30).
What are the key properties of 2,5-dihydroxy-1-N,4-N-bis(3-methylphenyl)-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxamide?
2,5-dihydroxy-1-N,4-N-bis(3-methylphenyl)-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxamide has a molecular weight of 406.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-1-N,4-N-bis(3-methylphenyl)-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxamide is sourced from PubChem (CID 98096567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).