5,7-dimethoxy-6-[(E)-2-methylbut-2-enoyl]-4-phenylchromen-2-one

C22H20O5 — CID 132533507

IUPAC5,7-dimethoxy-6-[(E)-2-methylbut-2-enoyl]-4-phenylchromen-2-one
SMILESC/C=C(\C)C(=O)c1c(OC)cc2oc(=O)cc(-c3ccccc3)c2c1OC
InChIInChI=1S/C22H20O5/c1-5-13(2)21(24)20-16(25-3)12-17-19(22(20)26-4)15(11-18(23)27-17)14-9-7-6-8-10-14/h5-12H,1-4H3/b13-5+
InChIKeyMYFNQSZWJSOMAN-WLRTZDKTSA-N
MW364.40 g/mol
LogP4.63
Rot. Bonds5

About 5,7-dimethoxy-6-[(E)-2-methylbut-2-enoyl]-4-phenylchromen-2-one

5,7-dimethoxy-6-[(E)-2-methylbut-2-enoyl]-4-phenylchromen-2-one (PubChem CID 132533507) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is 5,7-dimethoxy-6-[(E)-2-methylbut-2-enoyl]-4-phenylchromen-2-one.

Molecular Properties

Compound Name5,7-dimethoxy-6-[(E)-2-methylbut-2-enoyl]-4-phenylchromen-2-one
PubChem CID132533507
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name5,7-dimethoxy-6-[(E)-2-methylbut-2-enoyl]-4-phenylchromen-2-one
SMILESC/C=C(\C)C(=O)c1c(OC)cc2oc(=O)cc(-c3ccccc3)c2c1OC
InChIInChI=1S/C22H20O5/c1-5-13(2)21(24)20-16(25-3)12-17-19(22(20)26-4)15(11-18(23)27-17)14-9-7-6-8-10-14/h5-12H,1-4H3/b13-5+
InChIKeyMYFNQSZWJSOMAN-WLRTZDKTSA-N
XLogP4.63
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one
CID 11317561
5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 45276907
methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
CID 986794
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325275
7-methoxy-4-methyl-6-phenylchromen-2-one
CID 102307411
ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
CID 1232628
2-[5-(2-amino-2-oxoethoxy)-2-oxo-4-phenylchromen-7-yl]oxyacetamide
CID 166604349
5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one
CID 6540179
ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate
CID 982342
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)propanamide
CID 100905721
5-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)-2-methoxybenzaldehyde
CID 6540217

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-6-[(E)-2-methylbut-2-enoyl]-4-phenylchromen-2-one?
The IUPAC name of 5,7-dimethoxy-6-[(E)-2-methylbut-2-enoyl]-4-phenylchromen-2-one (CID 132533507) is 5,7-dimethoxy-6-[(E)-2-methylbut-2-enoyl]-4-phenylchromen-2-one.
What is the SMILES notation for 5,7-dimethoxy-6-[(E)-2-methylbut-2-enoyl]-4-phenylchromen-2-one?
The canonical SMILES for 5,7-dimethoxy-6-[(E)-2-methylbut-2-enoyl]-4-phenylchromen-2-one is C/C=C(\C)C(=O)c1c(OC)cc2oc(=O)cc(-c3ccccc3)c2c1OC.
What is the InChIKey of 5,7-dimethoxy-6-[(E)-2-methylbut-2-enoyl]-4-phenylchromen-2-one?
The InChIKey is MYFNQSZWJSOMAN-WLRTZDKTSA-N. The full InChI is InChI=1S/C22H20O5/c1-5-13(2)21(24)20-16(25-3)12-17-19(22(20)26-4)15(11-18(23)27-17)14-9-7-6-8-10-14/h5-12H,1-4H3/b13-5+.
What are the key properties of 5,7-dimethoxy-6-[(E)-2-methylbut-2-enoyl]-4-phenylchromen-2-one?
5,7-dimethoxy-6-[(E)-2-methylbut-2-enoyl]-4-phenylchromen-2-one has a molecular weight of 364.40 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-6-[(E)-2-methylbut-2-enoyl]-4-phenylchromen-2-one is sourced from PubChem (CID 132533507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).