2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid

C26H23NO8 — CID 171138463

IUPAC2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc(CC(=O)O)cc3)C(=O)[C@@]12C
InChIInChI=1S/C26H23NO8/c1-11-22(32)20(13(3)28)24-21(23(11)33)26(4)17(35-24)10-16(29)19(25(26)34)12(2)27-15-7-5-14(6-8-15)9-18(30)31/h5-8,10,27,32-33H,9H2,1-4H3,(H,30,31)/t26-/m0/s1
InChIKeySBQPQBGFGKMBEA-SANMLTNESA-N
MW477.47 g/mol
LogP3.31
Rot. Bonds5

About 2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid

2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid (PubChem CID 171138463) has the molecular formula C26H23NO8 and a molecular weight of 477.47 g/mol. Its IUPAC name is 2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid
PubChem CID171138463
Molecular FormulaC26H23NO8
Molecular Weight477.47 g/mol
Exact Mass477.14
IUPAC Name2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc(CC(=O)O)cc3)C(=O)[C@@]12C
InChIInChI=1S/C26H23NO8/c1-11-22(32)20(13(3)28)24-21(23(11)33)26(4)17(35-24)10-16(29)19(25(26)34)12(2)27-15-7-5-14(6-8-15)9-18(30)31/h5-8,10,27,32-33H,9H2,1-4H3,(H,30,31)/t26-/m0/s1
InChIKeySBQPQBGFGKMBEA-SANMLTNESA-N
XLogP3.31
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.31
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

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
(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-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione
CID 125122540
(2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11555347
4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide
CID 163032890
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione
CID 162989191
4-[5-[3-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-4-hydroxyphenyl]tetrazol-2-yl]butanoic acid
CID 163093442
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(2-indol-1-ylethylamino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110206553
6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 163094200
copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one)
CID 71300508
6-acetyl-2-[1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 162967460
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[2-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione
CID 171135541

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid (CID 171138463) is 2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc(CC(=O)O)cc3)C(=O)[C@@]12C.
What is the InChIKey of 2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid?
The InChIKey is SBQPQBGFGKMBEA-SANMLTNESA-N. The full InChI is InChI=1S/C26H23NO8/c1-11-22(32)20(13(3)28)24-21(23(11)33)26(4)17(35-24)10-16(29)19(25(26)34)12(2)27-15-7-5-14(6-8-15)9-18(30)31/h5-8,10,27,32-33H,9H2,1-4H3,(H,30,31)/t26-/m0/s1.
What are the key properties of 2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid?
2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid has a molecular weight of 477.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid is sourced from PubChem (CID 171138463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).