3,5-dimethoxy-7-(3-methyl-2-oxobut-3-enyl)-2-phenylchromen-4-one

C22H20O5 — CID 175316311

IUPAC3,5-dimethoxy-7-(3-methyl-2-oxobut-3-enyl)-2-phenylchromen-4-one
SMILESC=C(C)C(=O)Cc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1
InChIInChI=1S/C22H20O5/c1-13(2)16(23)10-14-11-17(25-3)19-18(12-14)27-21(22(26-4)20(19)24)15-8-6-5-7-9-15/h5-9,11-12H,1,10H2,2-4H3
InChIKeyRZCICNJMKNYLPE-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.16
Rot. Bonds6

About 3,5-dimethoxy-7-(3-methyl-2-oxobut-3-enyl)-2-phenylchromen-4-one

3,5-dimethoxy-7-(3-methyl-2-oxobut-3-enyl)-2-phenylchromen-4-one (PubChem CID 175316311) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3,5-dimethoxy-7-(3-methyl-2-oxobut-3-enyl)-2-phenylchromen-4-one.

Molecular Properties

Compound Name3,5-dimethoxy-7-(3-methyl-2-oxobut-3-enyl)-2-phenylchromen-4-one
PubChem CID175316311
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name3,5-dimethoxy-7-(3-methyl-2-oxobut-3-enyl)-2-phenylchromen-4-one
SMILESC=C(C)C(=O)Cc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1
InChIInChI=1S/C22H20O5/c1-13(2)16(23)10-14-11-17(25-3)19-18(12-14)27-21(22(26-4)20(19)24)15-8-6-5-7-9-15/h5-9,11-12H,1,10H2,2-4H3
InChIKeyRZCICNJMKNYLPE-UHFFFAOYSA-N
XLogP4.16
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-7-(3-methyl-2-oxobut-3-enyl)-2-phenylchromen-4-one?
The IUPAC name of 3,5-dimethoxy-7-(3-methyl-2-oxobut-3-enyl)-2-phenylchromen-4-one (CID 175316311) is 3,5-dimethoxy-7-(3-methyl-2-oxobut-3-enyl)-2-phenylchromen-4-one.
What is the SMILES notation for 3,5-dimethoxy-7-(3-methyl-2-oxobut-3-enyl)-2-phenylchromen-4-one?
The canonical SMILES for 3,5-dimethoxy-7-(3-methyl-2-oxobut-3-enyl)-2-phenylchromen-4-one is C=C(C)C(=O)Cc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1.
What is the InChIKey of 3,5-dimethoxy-7-(3-methyl-2-oxobut-3-enyl)-2-phenylchromen-4-one?
The InChIKey is RZCICNJMKNYLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5/c1-13(2)16(23)10-14-11-17(25-3)19-18(12-14)27-21(22(26-4)20(19)24)15-8-6-5-7-9-15/h5-9,11-12H,1,10H2,2-4H3.
What are the key properties of 3,5-dimethoxy-7-(3-methyl-2-oxobut-3-enyl)-2-phenylchromen-4-one?
3,5-dimethoxy-7-(3-methyl-2-oxobut-3-enyl)-2-phenylchromen-4-one has a molecular weight of 364.40 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-7-(3-methyl-2-oxobut-3-enyl)-2-phenylchromen-4-one is sourced from PubChem (CID 175316311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).