(9S)-2-propan-2-ylidene-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

C24H18N2O5 — CID 99984633

IUPAC(9S)-2-propan-2-ylidene-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESCC(C)=C1Oc2c(ccc3c2[C@H](c2cccc(Oc4ncccn4)c2)CC(=O)O3)C1=O
InChIInChI=1S/C24H18N2O5/c1-13(2)22-21(28)16-7-8-18-20(23(16)31-22)17(12-19(27)30-18)14-5-3-6-15(11-14)29-24-25-9-4-10-26-24/h3-11,17H,12H2,1-2H3/t17-/m0/s1
InChIKeyYTAOWURRWCZVRR-KRWDZBQOSA-N
MW414.42 g/mol
LogP4.58
Rot. Bonds3

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

(9S)-2-propan-2-ylidene-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 99984633) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is (9S)-2-propan-2-ylidene-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

Compound Name(9S)-2-propan-2-ylidene-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
PubChem CID99984633
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name(9S)-2-propan-2-ylidene-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESCC(C)=C1Oc2c(ccc3c2[C@H](c2cccc(Oc4ncccn4)c2)CC(=O)O3)C1=O
InChIInChI=1S/C24H18N2O5/c1-13(2)22-21(28)16-7-8-18-20(23(16)31-22)17(12-19(27)30-18)14-5-3-6-15(11-14)29-24-25-9-4-10-26-24/h3-11,17H,12H2,1-2H3/t17-/m0/s1
InChIKeyYTAOWURRWCZVRR-KRWDZBQOSA-N
XLogP4.58
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.58
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

(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
(9R)-9-phenyl-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99991709
(9S)-9-phenyl-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99991705
9-(3-nitrophenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 86207609
(9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99986881
(9R)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99993831
(9S)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99993827
(9R)-9-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99988448
2-[5-[(9R)-3,7-dioxo-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromen-9-yl]-2-methoxyphenoxy]acetamide
CID 99996864
(10S)-3-(3,4-dimethoxyphenyl)-10-(3-pyrimidin-2-yloxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 125429871
(9R)-2-propan-2-ylidene-9-(2-propan-2-ylpyrazol-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99994306
9-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 91636917

Frequently Asked Questions

What is the IUPAC name of (9S)-2-propan-2-ylidene-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The IUPAC name of (9S)-2-propan-2-ylidene-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 99984633) is (9S)-2-propan-2-ylidene-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.
What is the SMILES notation for (9S)-2-propan-2-ylidene-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The canonical SMILES for (9S)-2-propan-2-ylidene-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is CC(C)=C1Oc2c(ccc3c2[C@H](c2cccc(Oc4ncccn4)c2)CC(=O)O3)C1=O.
What is the InChIKey of (9S)-2-propan-2-ylidene-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The InChIKey is YTAOWURRWCZVRR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H18N2O5/c1-13(2)22-21(28)16-7-8-18-20(23(16)31-22)17(12-19(27)30-18)14-5-3-6-15(11-14)29-24-25-9-4-10-26-24/h3-11,17H,12H2,1-2H3/t17-/m0/s1.
What are the key properties of (9S)-2-propan-2-ylidene-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
(9S)-2-propan-2-ylidene-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 414.42 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2-propan-2-ylidene-9-(3-pyrimidin-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 99984633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).