8-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7-methoxy-2-phenylchromen-4-one

C22H20O5 — CID 4047895

IUPAC8-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7-methoxy-2-phenylchromen-4-one
SMILESCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1C=CC(=O)C(C)(C)O
InChIInChI=1S/C22H20O5/c1-22(2,25)20(24)12-10-16-18(26-3)11-9-15-17(23)13-19(27-21(15)16)14-7-5-4-6-8-14/h4-13,25H,1-3H3
InChIKeyVXTRWAKUXLBUMM-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.82
Rot. Bonds5

About 8-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7-methoxy-2-phenylchromen-4-one

8-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7-methoxy-2-phenylchromen-4-one (PubChem CID 4047895) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is 8-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7-methoxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7-methoxy-2-phenylchromen-4-one
PubChem CID4047895
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name8-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7-methoxy-2-phenylchromen-4-one
SMILESCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1C=CC(=O)C(C)(C)O
InChIInChI=1S/C22H20O5/c1-22(2,25)20(24)12-10-16-18(26-3)11-9-15-17(23)13-19(27-21(15)16)14-7-5-4-6-8-14/h4-13,25H,1-3H3
InChIKeyVXTRWAKUXLBUMM-UHFFFAOYSA-N
XLogP3.82
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-5-(7-methoxy-4-oxo-2-phenylchromen-8-yl)-2-methyl-3-oxopent-4-en-2-yl] acetate
CID 1008477
8-(2,4-dihydroxy-5,5-dimethyloxolan-3-yl)-7-methoxy-2-phenylchromen-4-one
CID 162974416
(8-methyl-4-oxo-2-phenylchromen-7-yl) benzoate
CID 71602857
2-(5-methoxy-4-oxo-2-phenylchromen-8-yl)acetic acid
CID 50991857
8-fluoro-7-(2-methoxyethoxy)-2-phenylchromen-4-one
CID 178046106
[5-hydroxy-4-(7-methoxy-4-oxo-2-phenylchromen-8-yl)-2,2-dimethyloxolan-3-yl] acetate
CID 163034233
(7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate
CID 74763707
2-(4-hydroxyphenyl)-8-methoxychromen-4-one
CID 11687621
7,8-dihydroxy-2-phenylchromen-4-one
CID 1880
(7-hydroxy-4-oxo-2-phenylchromen-8-yl) N-methylcarbamate
CID 146347086
4-oxo-2-phenylchromene-8-carbaldehyde
CID 13233926
5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
CID 6481172

Frequently Asked Questions

What is the IUPAC name of 8-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7-methoxy-2-phenylchromen-4-one?
The IUPAC name of 8-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7-methoxy-2-phenylchromen-4-one (CID 4047895) is 8-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7-methoxy-2-phenylchromen-4-one.
What is the SMILES notation for 8-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7-methoxy-2-phenylchromen-4-one?
The canonical SMILES for 8-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7-methoxy-2-phenylchromen-4-one is COc1ccc2c(=O)cc(-c3ccccc3)oc2c1C=CC(=O)C(C)(C)O.
What is the InChIKey of 8-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7-methoxy-2-phenylchromen-4-one?
The InChIKey is VXTRWAKUXLBUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5/c1-22(2,25)20(24)12-10-16-18(26-3)11-9-15-17(23)13-19(27-21(15)16)14-7-5-4-6-8-14/h4-13,25H,1-3H3.
What are the key properties of 8-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7-methoxy-2-phenylchromen-4-one?
8-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7-methoxy-2-phenylchromen-4-one has a molecular weight of 364.40 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7-methoxy-2-phenylchromen-4-one is sourced from PubChem (CID 4047895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).