(2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

C28H29NO8 — CID 110207391

IUPAC(2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCOc1ccc(CCN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4C3(C)C2=O)cc1OC
InChIInChI=1S/C28H29NO8/c1-13-24(32)22(15(3)30)26-23(25(13)33)28(4)20(37-26)12-17(31)21(27(28)34)14(2)29-10-9-16-7-8-18(35-5)19(11-16)36-6/h7-8,11-12,29,32-33H,9-10H2,1-6H3/b21-14+
InChIKeyNCCIHORTWJVOQX-KGENOOAVSA-N
MW507.54 g/mol
LogP3.42
Rot. Bonds7

About (2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

(2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 110207391) has the molecular formula C28H29NO8 and a molecular weight of 507.54 g/mol. Its IUPAC name is (2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

Compound Name(2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
PubChem CID110207391
Molecular FormulaC28H29NO8
Molecular Weight507.54 g/mol
Exact Mass507.19
IUPAC Name(2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCOc1ccc(CCN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4C3(C)C2=O)cc1OC
InChIInChI=1S/C28H29NO8/c1-13-24(32)22(15(3)30)26-23(25(13)33)28(4)20(37-26)12-17(31)21(27(28)34)14(2)29-10-9-16-7-8-18(35-5)19(11-16)36-6/h7-8,11-12,29,32-33H,9-10H2,1-6H3/b21-14+
InChIKeyNCCIHORTWJVOQX-KGENOOAVSA-N
XLogP3.42
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2E,9bR)-6-acetyl-2-[1-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 125122098
3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-benzylpropanamide
CID 171135234
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
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2S)-oxolan-2-yl]methylamino]ethylidene]dibenzofuran-1,3-dione
CID 124878643
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione
CID 110207146
5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid
CID 163093533
(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione
CID 155531774
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
(9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide
CID 90984483
5-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 22518846
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide
CID 87502533

Frequently Asked Questions

What is the IUPAC name of (2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The IUPAC name of (2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (CID 110207391) is (2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.
What is the SMILES notation for (2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The canonical SMILES for (2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is COc1ccc(CCN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4C3(C)C2=O)cc1OC.
What is the InChIKey of (2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The InChIKey is NCCIHORTWJVOQX-KGENOOAVSA-N. The full InChI is InChI=1S/C28H29NO8/c1-13-24(32)22(15(3)30)26-23(25(13)33)28(4)20(37-26)12-17(31)21(27(28)34)14(2)29-10-9-16-7-8-18(35-5)19(11-16)36-6/h7-8,11-12,29,32-33H,9-10H2,1-6H3/b21-14+.
What are the key properties of (2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
(2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 507.54 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 110207391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).