(2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

C29H21NO7 — CID 99998041

IUPAC(2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESCOc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5ccccc5[nH]c3=O)CC(=O)O4)C2=O)c1OC
InChIInChI=1S/C29H21NO7/c1-34-22-9-5-7-16(27(22)35-2)13-23-26(32)17-10-11-21-25(28(17)37-23)18(14-24(31)36-21)19-12-15-6-3-4-8-20(15)30-29(19)33/h3-13,18H,14H2,1-2H3,(H,30,33)/b23-13-/t18-/m1/s1
InChIKeyAYHMREYQNIQPOI-VLZFXTDASA-N
MW495.49 g/mol
LogP4.60
Rot. Bonds4

About (2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

(2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 99998041) has the molecular formula C29H21NO7 and a molecular weight of 495.49 g/mol. Its IUPAC name is (2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

Compound Name(2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
PubChem CID99998041
Molecular FormulaC29H21NO7
Molecular Weight495.49 g/mol
Exact Mass495.13
IUPAC Name(2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESCOc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5ccccc5[nH]c3=O)CC(=O)O4)C2=O)c1OC
InChIInChI=1S/C29H21NO7/c1-34-22-9-5-7-16(27(22)35-2)13-23-26(32)17-10-11-21-25(28(17)37-23)18(14-24(31)36-21)19-12-15-6-3-4-8-20(15)30-29(19)33/h3-13,18H,14H2,1-2H3,(H,30,33)/b23-13-/t18-/m1/s1
InChIKeyAYHMREYQNIQPOI-VLZFXTDASA-N
XLogP4.60
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 163091631
(2Z,9R)-9-(2-oxo-1H-quinolin-3-yl)-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125122705
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 127253029
(2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99997753
2-[(2,3-dimethoxyphenyl)methylidene]-9-(1-methyl-2-oxoquinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 163079688
(2Z,9R)-2-benzylidene-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125123081
(2Z,9R)-9-(7-methoxy-2-oxo-1H-quinolin-3-yl)-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125122383
(2Z,9R)-9-(2-oxo-1H-quinolin-3-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125430426
(2Z)-9-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 102565175
(2E,9S)-9-(7-methoxy-2-oxo-1H-quinolin-3-yl)-2-[(4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99998274
(2E)-9-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-[(4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 102564708
2-[(2,3-dimethoxyphenyl)methylidene]-9-[3-methoxy-2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 163072101

Frequently Asked Questions

What is the IUPAC name of (2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The IUPAC name of (2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 99998041) is (2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.
What is the SMILES notation for (2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The canonical SMILES for (2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5ccccc5[nH]c3=O)CC(=O)O4)C2=O)c1OC.
What is the InChIKey of (2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The InChIKey is AYHMREYQNIQPOI-VLZFXTDASA-N. The full InChI is InChI=1S/C29H21NO7/c1-34-22-9-5-7-16(27(22)35-2)13-23-26(32)17-10-11-21-25(28(17)37-23)18(14-24(31)36-21)19-12-15-6-3-4-8-20(15)30-29(19)33/h3-13,18H,14H2,1-2H3,(H,30,33)/b23-13-/t18-/m1/s1.
What are the key properties of (2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
(2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 495.49 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 99998041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).