(2Z,9S)-2-[(4-propan-2-ylphenyl)methylidene]-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

C31H24N2O5 — CID 125427950

IUPAC(2Z,9S)-2-[(4-propan-2-ylphenyl)methylidene]-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESCC(C)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(Oc5ncccn5)c3)CC(=O)O4)C2=O)cc1
InChIInChI=1S/C31H24N2O5/c1-18(2)20-9-7-19(8-10-20)15-26-29(35)23-11-12-25-28(30(23)38-26)24(17-27(34)37-25)21-5-3-6-22(16-21)36-31-32-13-4-14-33-31/h3-16,18,24H,17H2,1-2H3/b26-15-/t24-/m0/s1
InChIKeyPASWQFSGRBJASG-NMKJEIPESA-N
MW504.54 g/mol
LogP6.45
Rot. Bonds5

About (2Z,9S)-2-[(4-propan-2-ylphenyl)methylidene]-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

(2Z,9S)-2-[(4-propan-2-ylphenyl)methylidene]-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 125427950) has the molecular formula C31H24N2O5 and a molecular weight of 504.54 g/mol. Its IUPAC name is (2Z,9S)-2-[(4-propan-2-ylphenyl)methylidene]-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

Compound Name(2Z,9S)-2-[(4-propan-2-ylphenyl)methylidene]-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
PubChem CID125427950
Molecular FormulaC31H24N2O5
Molecular Weight504.54 g/mol
Exact Mass504.17
IUPAC Name(2Z,9S)-2-[(4-propan-2-ylphenyl)methylidene]-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESCC(C)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(Oc5ncccn5)c3)CC(=O)O4)C2=O)cc1
InChIInChI=1S/C31H24N2O5/c1-18(2)20-9-7-19(8-10-20)15-26-29(35)23-11-12-25-28(30(23)38-26)24(17-27(34)37-25)21-5-3-6-22(16-21)36-31-32-13-4-14-33-31/h3-16,18,24H,17H2,1-2H3/b26-15-/t24-/m0/s1
InChIKeyPASWQFSGRBJASG-NMKJEIPESA-N
XLogP6.45
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 56.45
H-Bond Donors ≤ 50
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

(9S)-2-propan-2-ylidene-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99984633
(2Z,9R)-9-(1,3-benzodioxol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125428918
methyl 4-[[3,7-dioxo-9-[3-(pyridin-3-ylmethoxy)phenyl]-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate
CID 163091452
2-[3-[(2Z)-3,7-dioxo-2-(pyridin-3-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetamide
CID 102564674
(2Z,9R)-9-(4-oxochromen-3-yl)-2-[(4-propan-2-ylphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125432546
(2Z,9R)-2-[(4-methoxyphenyl)methylidene]-9-(3-methoxy-4-propan-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99995987
(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
methyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate
CID 125121922
(2Z,9R)-2-benzylidene-9-pyridin-4-yl-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124878656
9-[3-(pyridin-3-ylmethoxy)phenyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 163068405
(2Z)-9-[3-(difluoromethoxy)phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 102564857
(2E,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99991304

Frequently Asked Questions

What is the IUPAC name of (2Z,9S)-2-[(4-propan-2-ylphenyl)methylidene]-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The IUPAC name of (2Z,9S)-2-[(4-propan-2-ylphenyl)methylidene]-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 125427950) is (2Z,9S)-2-[(4-propan-2-ylphenyl)methylidene]-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.
What is the SMILES notation for (2Z,9S)-2-[(4-propan-2-ylphenyl)methylidene]-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The canonical SMILES for (2Z,9S)-2-[(4-propan-2-ylphenyl)methylidene]-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is CC(C)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(Oc5ncccn5)c3)CC(=O)O4)C2=O)cc1.
What is the InChIKey of (2Z,9S)-2-[(4-propan-2-ylphenyl)methylidene]-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The InChIKey is PASWQFSGRBJASG-NMKJEIPESA-N. The full InChI is InChI=1S/C31H24N2O5/c1-18(2)20-9-7-19(8-10-20)15-26-29(35)23-11-12-25-28(30(23)38-26)24(17-27(34)37-25)21-5-3-6-22(16-21)36-31-32-13-4-14-33-31/h3-16,18,24H,17H2,1-2H3/b26-15-/t24-/m0/s1.
What are the key properties of (2Z,9S)-2-[(4-propan-2-ylphenyl)methylidene]-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
(2Z,9S)-2-[(4-propan-2-ylphenyl)methylidene]-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 504.54 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,9S)-2-[(4-propan-2-ylphenyl)methylidene]-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 125427950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).