N-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide

C26H24N2O7 — CID 127252958

IUPACN-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1
InChIInChI=1S/C26H24N2O7/c1-11-22(32)20(13(3)29)24-21(23(11)33)26(5)18(35-24)10-17(31)19(25(26)34)12(2)27-15-6-8-16(9-7-15)28-14(4)30/h6-10,27,32-33H,1-5H3,(H,28,30)/b19-12+/t26-/m0/s1
InChIKeySLAISQJHCUBNIE-CTSWPSOHSA-N
MW476.49 g/mol
LogP3.64
Rot. Bonds4

About N-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide

N-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide (PubChem CID 127252958) has the molecular formula C26H24N2O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is N-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide
PubChem CID127252958
Molecular FormulaC26H24N2O7
Molecular Weight476.49 g/mol
Exact Mass476.16
IUPAC NameN-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1
InChIInChI=1S/C26H24N2O7/c1-11-22(32)20(13(3)29)24-21(23(11)33)26(5)18(35-24)10-17(31)19(25(26)34)12(2)27-15-6-8-16(9-7-15)28-14(4)30/h6-10,27,32-33H,1-5H3,(H,28,30)/b19-12+/t26-/m0/s1
InChIKeySLAISQJHCUBNIE-CTSWPSOHSA-N
XLogP3.64
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

N-[4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]phenyl]acetamide
CID 163021379
(9bR)-6-acetyl-7,9-dihydroxy-2-[1-(4-methoxyanilino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135570
2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid
CID 171138463
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-[2-(2H-tetrazol-5-yl)ethyl]anilino]ethylidene]dibenzofuran-1,3-dione
CID 163093577
6-acetyl-7,9-dihydroxy-2-(1-methoxyethylidene)-8,9b-dimethyldibenzofuran-1,3-dione
CID 163192818
2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-hydroxybenzoic acid
CID 171138486
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110206286
(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
(2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11555347
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione
CID 125122540
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-hydroxyethoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207677

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide (CID 127252958) is N-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide is CC(=O)Nc1ccc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1.
What is the InChIKey of N-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide?
The InChIKey is SLAISQJHCUBNIE-CTSWPSOHSA-N. The full InChI is InChI=1S/C26H24N2O7/c1-11-22(32)20(13(3)29)24-21(23(11)33)26(5)18(35-24)10-17(31)19(25(26)34)12(2)27-15-6-8-16(9-7-15)28-14(4)30/h6-10,27,32-33H,1-5H3,(H,28,30)/b19-12+/t26-/m0/s1.
What are the key properties of N-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide?
N-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide has a molecular weight of 476.49 g/mol, XLogP of 3.64, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide is sourced from PubChem (CID 127252958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).