1-(4-hydroxyphenyl)-7-(2-oxochromen-6-yl)hepta-1,6-diene-3,5-dione

C22H16O5 — CID 90793049

IUPAC1-(4-hydroxyphenyl)-7-(2-oxochromen-6-yl)hepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C22H16O5/c23-18-7-1-15(2-8-18)3-9-19(24)14-20(25)10-4-16-5-11-21-17(13-16)6-12-22(26)27-21/h1-13,23H,14H2
InChIKeyRGVNORXGPKHUSL-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.75
Rot. Bonds6

About 1-(4-hydroxyphenyl)-7-(2-oxochromen-6-yl)hepta-1,6-diene-3,5-dione

1-(4-hydroxyphenyl)-7-(2-oxochromen-6-yl)hepta-1,6-diene-3,5-dione (PubChem CID 90793049) has the molecular formula C22H16O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-7-(2-oxochromen-6-yl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-7-(2-oxochromen-6-yl)hepta-1,6-diene-3,5-dione
PubChem CID90793049
Molecular FormulaC22H16O5
Molecular Weight360.37 g/mol
Exact Mass360.10
IUPAC Name1-(4-hydroxyphenyl)-7-(2-oxochromen-6-yl)hepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C22H16O5/c23-18-7-1-15(2-8-18)3-9-19(24)14-20(25)10-4-16-5-11-21-17(13-16)6-12-22(26)27-21/h1-13,23H,14H2
InChIKeyRGVNORXGPKHUSL-UHFFFAOYSA-N
XLogP3.75
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-oxochromen-6-yl)prop-2-enoic acid
CID 119091472
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
(E)-3-(2-oxochromen-7-yl)prop-2-enoic acid
CID 119091471
1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68555339
1-(4-hydroxyphenyl)-3-(2-oxochromen-6-yl)urea
CID 99832234
(E)-2-methyl-3-(2-oxochromen-6-yl)prop-2-enoic acid
CID 170873430
1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 86098447
(1E,6E)-1-(4-hydroxy-3-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554736
1-(2-fluoro-5-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106820
(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 44538344
acetic acid;7-hydroxychromen-2-one
CID 88810969
(1E,6E)-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione
CID 141454006

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-7-(2-oxochromen-6-yl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1-(4-hydroxyphenyl)-7-(2-oxochromen-6-yl)hepta-1,6-diene-3,5-dione (CID 90793049) is 1-(4-hydroxyphenyl)-7-(2-oxochromen-6-yl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1-(4-hydroxyphenyl)-7-(2-oxochromen-6-yl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1-(4-hydroxyphenyl)-7-(2-oxochromen-6-yl)hepta-1,6-diene-3,5-dione is O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 1-(4-hydroxyphenyl)-7-(2-oxochromen-6-yl)hepta-1,6-diene-3,5-dione?
The InChIKey is RGVNORXGPKHUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5/c23-18-7-1-15(2-8-18)3-9-19(24)14-20(25)10-4-16-5-11-21-17(13-16)6-12-22(26)27-21/h1-13,23H,14H2.
What are the key properties of 1-(4-hydroxyphenyl)-7-(2-oxochromen-6-yl)hepta-1,6-diene-3,5-dione?
1-(4-hydroxyphenyl)-7-(2-oxochromen-6-yl)hepta-1,6-diene-3,5-dione has a molecular weight of 360.37 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-7-(2-oxochromen-6-yl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 90793049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).