5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid

C26H23NO9 — CID 163093533

IUPAC5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3cc(C)c(O)c(C(=O)O)c3)C(=O)C12C
InChIInChI=1S/C26H23NO9/c1-9-6-13(7-14(20(9)30)25(34)35)27-11(3)17-15(29)8-16-26(5,24(17)33)19-22(32)10(2)21(31)18(12(4)28)23(19)36-16/h6-8,27,30-32H,1-5H3,(H,34,35)
InChIKeyWGMAGQZTZPMZTI-UHFFFAOYSA-N
MW493.47 g/mol
LogP3.39
Rot. Bonds4

About 5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid

5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid (PubChem CID 163093533) has the molecular formula C26H23NO9 and a molecular weight of 493.47 g/mol. Its IUPAC name is 5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid
PubChem CID163093533
Molecular FormulaC26H23NO9
Molecular Weight493.47 g/mol
Exact Mass493.14
IUPAC Name5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3cc(C)c(O)c(C(=O)O)c3)C(=O)C12C
InChIInChI=1S/C26H23NO9/c1-9-6-13(7-14(20(9)30)25(34)35)27-11(3)17-15(29)8-16-26(5,24(17)33)19-22(32)10(2)21(31)18(12(4)28)23(19)36-16/h6-8,27,30-32H,1-5H3,(H,34,35)
InChIKeyWGMAGQZTZPMZTI-UHFFFAOYSA-N
XLogP3.39
TPSA170.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-hydroxybenzoic acid
CID 171138486
N-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide
CID 127252958
N-[4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]phenyl]acetamide
CID 163021379
2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid
CID 171138463
(9bR)-6-acetyl-7,9-dihydroxy-2-[1-(4-methoxyanilino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135570
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione
CID 171135583
6-acetyl-7,9-dihydroxy-2-[1-(2-hydroxyanilino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 102125803
6-acetyl-7,9-dihydroxy-2-(1-methoxyethylidene)-8,9b-dimethyldibenzofuran-1,3-dione
CID 163192818
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(2-sulfanylethylamino)ethylidene]dibenzofuran-1,3-dione
CID 71582962
4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide
CID 163032890
5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid
CID 124878785
5-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-2-methoxy-N-pyridin-3-ylbenzamide
CID 171138487

Frequently Asked Questions

What is the IUPAC name of 5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid (CID 163093533) is 5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3cc(C)c(O)c(C(=O)O)c3)C(=O)C12C.
What is the InChIKey of 5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid?
The InChIKey is WGMAGQZTZPMZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO9/c1-9-6-13(7-14(20(9)30)25(34)35)27-11(3)17-15(29)8-16-26(5,24(17)33)19-22(32)10(2)21(31)18(12(4)28)23(19)36-16/h6-8,27,30-32H,1-5H3,(H,34,35).
What are the key properties of 5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid?
5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid has a molecular weight of 493.47 g/mol, XLogP of 3.39, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 163093533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).