(9bR)-6-acetyl-2-[1-[[3-(furan-2-yl)-4-phenylbutyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

C32H31NO7 — CID 171135381

IUPAC(9bR)-6-acetyl-2-[1-[[3-(furan-2-yl)-4-phenylbutyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCC(Cc3ccccc3)c3ccco3)C(=O)[C@@]12C
InChIInChI=1S/C32H31NO7/c1-17-28(36)26(19(3)34)30-27(29(17)37)32(4)24(40-30)16-22(35)25(31(32)38)18(2)33-13-12-21(23-11-8-14-39-23)15-20-9-6-5-7-10-20/h5-11,14,16,21,33,36-37H,12-13,15H2,1-4H3/t21?,32-/m0/s1
InChIKeyGOGAFENJKBEXJM-SOFIOUBHSA-N
MW541.60 g/mol
LogP5.17
Rot. Bonds8

About (9bR)-6-acetyl-2-[1-[[3-(furan-2-yl)-4-phenylbutyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

(9bR)-6-acetyl-2-[1-[[3-(furan-2-yl)-4-phenylbutyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 171135381) has the molecular formula C32H31NO7 and a molecular weight of 541.60 g/mol. Its IUPAC name is (9bR)-6-acetyl-2-[1-[[3-(furan-2-yl)-4-phenylbutyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

Compound Name(9bR)-6-acetyl-2-[1-[[3-(furan-2-yl)-4-phenylbutyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
PubChem CID171135381
Molecular FormulaC32H31NO7
Molecular Weight541.60 g/mol
Exact Mass541.21
IUPAC Name(9bR)-6-acetyl-2-[1-[[3-(furan-2-yl)-4-phenylbutyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCC(Cc3ccccc3)c3ccco3)C(=O)[C@@]12C
InChIInChI=1S/C32H31NO7/c1-17-28(36)26(19(3)34)30-27(29(17)37)32(4)24(40-30)16-22(35)25(31(32)38)18(2)33-13-12-21(23-11-8-14-39-23)15-20-9-6-5-7-10-20/h5-11,14,16,21,33,36-37H,12-13,15H2,1-4H3/t21?,32-/m0/s1
InChIKeyGOGAFENJKBEXJM-SOFIOUBHSA-N
XLogP5.17
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.17
H-Bond Donors ≤ 53
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-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione
CID 163089864
3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-benzylpropanamide
CID 171135234
(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
5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid
CID 124878785
(2E,9bR)-6-acetyl-2-[1-(8-aminooctylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11548782
(2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207391
(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
2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine
CID 72706952
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione
CID 110207966
N-[4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]phenyl]acetamide
CID 163021379
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]ethylidene]dibenzofuran-1,3-dione
CID 163087110
6-acetyl-7,9-dihydroxy-2-(1-methoxyethylidene)-8,9b-dimethyldibenzofuran-1,3-dione
CID 163192818

Frequently Asked Questions

What is the IUPAC name of (9bR)-6-acetyl-2-[1-[[3-(furan-2-yl)-4-phenylbutyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The IUPAC name of (9bR)-6-acetyl-2-[1-[[3-(furan-2-yl)-4-phenylbutyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (CID 171135381) is (9bR)-6-acetyl-2-[1-[[3-(furan-2-yl)-4-phenylbutyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.
What is the SMILES notation for (9bR)-6-acetyl-2-[1-[[3-(furan-2-yl)-4-phenylbutyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The canonical SMILES for (9bR)-6-acetyl-2-[1-[[3-(furan-2-yl)-4-phenylbutyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCC(Cc3ccccc3)c3ccco3)C(=O)[C@@]12C.
What is the InChIKey of (9bR)-6-acetyl-2-[1-[[3-(furan-2-yl)-4-phenylbutyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The InChIKey is GOGAFENJKBEXJM-SOFIOUBHSA-N. The full InChI is InChI=1S/C32H31NO7/c1-17-28(36)26(19(3)34)30-27(29(17)37)32(4)24(40-30)16-22(35)25(31(32)38)18(2)33-13-12-21(23-11-8-14-39-23)15-20-9-6-5-7-10-20/h5-11,14,16,21,33,36-37H,12-13,15H2,1-4H3/t21?,32-/m0/s1.
What are the key properties of (9bR)-6-acetyl-2-[1-[[3-(furan-2-yl)-4-phenylbutyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
(9bR)-6-acetyl-2-[1-[[3-(furan-2-yl)-4-phenylbutyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 541.60 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9bR)-6-acetyl-2-[1-[[3-(furan-2-yl)-4-phenylbutyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 171135381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).