3-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-methoxyphenyl)benzamide;[2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6-[(4-methoxyphenyl)carbamoyl]phenyl] acetate

C50H48N2O15 — CID 159243281

IUPAC3-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-methoxyphenyl)benzamide;[2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6-[(4-methoxyphenyl)carbamoyl]phenyl] acetate
SMILESCOC1=C(OC)C(=O)C(Cc2cccc(C(=O)Nc3ccc(OC)cc3)c2O)=C(C)C1=O.COC1=C(OC)C(=O)C(Cc2cccc(C(=O)Nc3ccc(OC)cc3)c2OC(C)=O)=C(C)C1=O
InChIInChI=1S/C26H25NO8.C24H23NO7/c1-14-20(22(30)25(34-5)24(33-4)21(14)29)13-16-7-6-8-19(23(16)35-15(2)28)26(31)27-17-9-11-18(32-3)12-10-17;1-13-18(21(28)23(32-4)22(31-3)19(13)26)12-14-6-5-7-17(20(14)27)24(29)25-15-8-10-16(30-2)11-9-15/h6-12H,13H2,1-5H3,(H,27,31);5-11,27H,12H2,1-4H3,(H,25,29)
InChIKeyKUJAGPGGQWDQIN-UHFFFAOYSA-N
MW916.93 g/mol
LogP6.56
Rot. Bonds15

About 3-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-methoxyphenyl)benzamide;[2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6-[(4-methoxyphenyl)carbamoyl]phenyl] acetate

3-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-methoxyphenyl)benzamide;[2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6-[(4-methoxyphenyl)carbamoyl]phenyl] acetate (PubChem CID 159243281) has the molecular formula C50H48N2O15 and a molecular weight of 916.93 g/mol. Its IUPAC name is 3-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-methoxyphenyl)benzamide;[2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6-[(4-methoxyphenyl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name3-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-methoxyphenyl)benzamide;[2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6-[(4-methoxyphenyl)carbamoyl]phenyl] acetate
PubChem CID159243281
Molecular FormulaC50H48N2O15
Molecular Weight916.93 g/mol
Exact Mass916.31
IUPAC Name3-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-methoxyphenyl)benzamide;[2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6-[(4-methoxyphenyl)carbamoyl]phenyl] acetate
SMILESCOC1=C(OC)C(=O)C(Cc2cccc(C(=O)Nc3ccc(OC)cc3)c2O)=C(C)C1=O.COC1=C(OC)C(=O)C(Cc2cccc(C(=O)Nc3ccc(OC)cc3)c2OC(C)=O)=C(C)C1=O
InChIInChI=1S/C26H25NO8.C24H23NO7/c1-14-20(22(30)25(34-5)24(33-4)21(14)29)13-16-7-6-8-19(23(16)35-15(2)28)26(31)27-17-9-11-18(32-3)12-10-17;1-13-18(21(28)23(32-4)22(31-3)19(13)26)12-14-6-5-7-17(20(14)27)24(29)25-15-8-10-16(30-2)11-9-15/h6-12H,13H2,1-5H3,(H,27,31);5-11,27H,12H2,1-4H3,(H,25,29)
InChIKeyKUJAGPGGQWDQIN-UHFFFAOYSA-N
XLogP6.56
TPSA228.39 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.93
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-methoxyphenyl)benzamide;[2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6-[(4-methoxyphenyl)carbamoyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-(4-methoxyphenyl)naphthalene-1-carboxamide
CID 17101907
3-amino-N-(4-methoxyphenyl)-2-methylbenzamide
CID 16787137
N-(4-ethoxyphenyl)-2-methoxy-3-methylbenzamide
CID 883648
N-(4-methoxyphenyl)naphthalene-1-carboxamide;N-(4-methoxyphenyl)-2-naphthalen-2-ylacetamide
CID 143592435
5-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-nitrophenyl)benzamide
CID 22054322
2,3-dichloro-N-(4-methoxyphenyl)benzamide
CID 881810
2-hydroxy-3-[2-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]phenyl]methylideneamino]ethyliminomethyl]-N-(4-methoxyphenyl)benzamide
CID 135525172
N-(4-methoxyphenyl)-2-[[2-(2-methoxyphenyl)acetyl]amino]benzamide
CID 2975281
2-[(2-anilino-2-oxoethyl)amino]-N-(4-methoxyphenyl)benzamide
CID 9105493
N-(4-chlorophenyl)-2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]benzamide
CID 9084498
N-(3-acetyl-2-hydroxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 23354625
N-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110382620

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-methoxyphenyl)benzamide;[2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6-[(4-methoxyphenyl)carbamoyl]phenyl] acetate?
The IUPAC name of 3-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-methoxyphenyl)benzamide;[2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6-[(4-methoxyphenyl)carbamoyl]phenyl] acetate (CID 159243281) is 3-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-methoxyphenyl)benzamide;[2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6-[(4-methoxyphenyl)carbamoyl]phenyl] acetate.
What is the SMILES notation for 3-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-methoxyphenyl)benzamide;[2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6-[(4-methoxyphenyl)carbamoyl]phenyl] acetate?
The canonical SMILES for 3-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-methoxyphenyl)benzamide;[2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6-[(4-methoxyphenyl)carbamoyl]phenyl] acetate is COC1=C(OC)C(=O)C(Cc2cccc(C(=O)Nc3ccc(OC)cc3)c2O)=C(C)C1=O.COC1=C(OC)C(=O)C(Cc2cccc(C(=O)Nc3ccc(OC)cc3)c2OC(C)=O)=C(C)C1=O.
What is the InChIKey of 3-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-methoxyphenyl)benzamide;[2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6-[(4-methoxyphenyl)carbamoyl]phenyl] acetate?
The InChIKey is KUJAGPGGQWDQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO8.C24H23NO7/c1-14-20(22(30)25(34-5)24(33-4)21(14)29)13-16-7-6-8-19(23(16)35-15(2)28)26(31)27-17-9-11-18(32-3)12-10-17;1-13-18(21(28)23(32-4)22(31-3)19(13)26)12-14-6-5-7-17(20(14)27)24(29)25-15-8-10-16(30-2)11-9-15/h6-12H,13H2,1-5H3,(H,27,31);5-11,27H,12H2,1-4H3,(H,25,29).
What are the key properties of 3-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-methoxyphenyl)benzamide;[2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6-[(4-methoxyphenyl)carbamoyl]phenyl] acetate?
3-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-methoxyphenyl)benzamide;[2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6-[(4-methoxyphenyl)carbamoyl]phenyl] acetate has a molecular weight of 916.93 g/mol, XLogP of 6.56, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-methoxyphenyl)benzamide;[2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6-[(4-methoxyphenyl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 159243281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).