(2S)-2-(4-methoxyphenyl)chromene-3,4-dione

C16H12O4 — CID 129410506

IUPAC(2S)-2-(4-methoxyphenyl)chromene-3,4-dione
SMILESCOc1ccc([C@@H]2Oc3ccccc3C(=O)C2=O)cc1
InChIInChI=1S/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,16H,1H3/t16-/m0/s1
InChIKeyXNOITWUHMSDBAL-INIZCTEOSA-N
MW268.27 g/mol
LogP2.58
Rot. Bonds2

About (2S)-2-(4-methoxyphenyl)chromene-3,4-dione

(2S)-2-(4-methoxyphenyl)chromene-3,4-dione (PubChem CID 129410506) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is (2S)-2-(4-methoxyphenyl)chromene-3,4-dione.

Molecular Properties

Compound Name(2S)-2-(4-methoxyphenyl)chromene-3,4-dione
PubChem CID129410506
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name(2S)-2-(4-methoxyphenyl)chromene-3,4-dione
SMILESCOc1ccc([C@@H]2Oc3ccccc3C(=O)C2=O)cc1
InChIInChI=1S/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,16H,1H3/t16-/m0/s1
InChIKeyXNOITWUHMSDBAL-INIZCTEOSA-N
XLogP2.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-(4-methoxyphenyl)-6H-benzo[c]chromene
CID 86088499
(2S,3S)-3-amino-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 94052387
3-(4-methoxyphenyl)-3H-2-benzofuran-1-one
CID 10955671
4-(4-methoxyphenyl)-1,4-dihydrochromeno[3,4-d]pyrazole
CID 133064301
3-[(3-methoxyphenyl)methylidene]-2-phenylchromen-4-one
CID 2728586
4-methoxy-2-(4-methoxyphenyl)-2H-chromene
CID 154356806
2-bromo-6-(4-methoxyphenyl)-6H-benzo[c]chromene
CID 162645614
(1R)-1-[(2S)-4-chloro-2-(4-methoxyphenyl)-2H-chromen-3-yl]propan-1-ol
CID 102105033
(2R)-2-(4-methoxyphenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-2H-1,3-benzoxazin-4-one
CID 7574533
(3E)-3-benzylidene-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 70356611
(9S,11R)-9,11-bis(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 1109722
(3E)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-7-methylchromen-4-one
CID 135053019

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyphenyl)chromene-3,4-dione?
The IUPAC name of (2S)-2-(4-methoxyphenyl)chromene-3,4-dione (CID 129410506) is (2S)-2-(4-methoxyphenyl)chromene-3,4-dione.
What is the SMILES notation for (2S)-2-(4-methoxyphenyl)chromene-3,4-dione?
The canonical SMILES for (2S)-2-(4-methoxyphenyl)chromene-3,4-dione is COc1ccc([C@@H]2Oc3ccccc3C(=O)C2=O)cc1.
What is the InChIKey of (2S)-2-(4-methoxyphenyl)chromene-3,4-dione?
The InChIKey is XNOITWUHMSDBAL-INIZCTEOSA-N. The full InChI is InChI=1S/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,16H,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-(4-methoxyphenyl)chromene-3,4-dione?
(2S)-2-(4-methoxyphenyl)chromene-3,4-dione has a molecular weight of 268.27 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyphenyl)chromene-3,4-dione is sourced from PubChem (CID 129410506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).