4-[(E)-2-(5-hydroxy-4-oxopyran-2-yl)ethenyl]-7-methoxychromen-2-one

C17H12O6 — CID 11324403

IUPAC4-[(E)-2-(5-hydroxy-4-oxopyran-2-yl)ethenyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(/C=C/c3cc(=O)c(O)co3)cc(=O)oc2c1
InChIInChI=1S/C17H12O6/c1-21-11-4-5-13-10(6-17(20)23-16(13)8-11)2-3-12-7-14(18)15(19)9-22-12/h2-9,19H,1H3/b3-2+
InChIKeyQWHNGTWHYGBCQF-NSCUHMNNSA-N
MW312.28 g/mol
LogP2.63
Rot. Bonds3

About 4-[(E)-2-(5-hydroxy-4-oxopyran-2-yl)ethenyl]-7-methoxychromen-2-one

4-[(E)-2-(5-hydroxy-4-oxopyran-2-yl)ethenyl]-7-methoxychromen-2-one (PubChem CID 11324403) has the molecular formula C17H12O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is 4-[(E)-2-(5-hydroxy-4-oxopyran-2-yl)ethenyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(E)-2-(5-hydroxy-4-oxopyran-2-yl)ethenyl]-7-methoxychromen-2-one
PubChem CID11324403
Molecular FormulaC17H12O6
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Name4-[(E)-2-(5-hydroxy-4-oxopyran-2-yl)ethenyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(/C=C/c3cc(=O)c(O)co3)cc(=O)oc2c1
InChIInChI=1S/C17H12O6/c1-21-11-4-5-13-10(6-17(20)23-16(13)8-11)2-3-12-7-14(18)15(19)9-22-12/h2-9,19H,1H3/b3-2+
InChIKeyQWHNGTWHYGBCQF-NSCUHMNNSA-N
XLogP2.63
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-7-methoxychromen-2-one
CID 46845156
7-methoxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]chromen-2-one
CID 46887465
4-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methylchromen-2-one
CID 15092135
[2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate
CID 91605993
3-hydroxy-6-methoxy-1-benzofuran-2-carbaldehyde
CID 135980369
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
4-[(Z)-4-chrysen-1-ylbut-1-enyl]-7-methoxychromen-2-one
CID 144983859
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-7-hydroxychromen-2-one
CID 15683779
(4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 1181224
7-methoxy-4-[(E)-(6-methyl-3-oxo-1-benzofuran-2-ylidene)methyl]chromen-2-one
CID 177413343

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-hydroxy-4-oxopyran-2-yl)ethenyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[(E)-2-(5-hydroxy-4-oxopyran-2-yl)ethenyl]-7-methoxychromen-2-one (CID 11324403) is 4-[(E)-2-(5-hydroxy-4-oxopyran-2-yl)ethenyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[(E)-2-(5-hydroxy-4-oxopyran-2-yl)ethenyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[(E)-2-(5-hydroxy-4-oxopyran-2-yl)ethenyl]-7-methoxychromen-2-one is COc1ccc2c(/C=C/c3cc(=O)c(O)co3)cc(=O)oc2c1.
What is the InChIKey of 4-[(E)-2-(5-hydroxy-4-oxopyran-2-yl)ethenyl]-7-methoxychromen-2-one?
The InChIKey is QWHNGTWHYGBCQF-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H12O6/c1-21-11-4-5-13-10(6-17(20)23-16(13)8-11)2-3-12-7-14(18)15(19)9-22-12/h2-9,19H,1H3/b3-2+.
What are the key properties of 4-[(E)-2-(5-hydroxy-4-oxopyran-2-yl)ethenyl]-7-methoxychromen-2-one?
4-[(E)-2-(5-hydroxy-4-oxopyran-2-yl)ethenyl]-7-methoxychromen-2-one has a molecular weight of 312.28 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-hydroxy-4-oxopyran-2-yl)ethenyl]-7-methoxychromen-2-one is sourced from PubChem (CID 11324403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).