5,7-dimethoxy-8-(2-methylpropylamino)-2-phenylchromen-4-one

C21H23NO4 — CID 101028407

IUPAC5,7-dimethoxy-8-(2-methylpropylamino)-2-phenylchromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1NCC(C)C
InChIInChI=1S/C21H23NO4/c1-13(2)12-22-20-18(25-4)11-17(24-3)19-15(23)10-16(26-21(19)20)14-8-6-5-7-9-14/h5-11,13,22H,12H2,1-4H3
InChIKeyLFPXFSBIJVGMAU-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.55
Rot. Bonds6

About 5,7-dimethoxy-8-(2-methylpropylamino)-2-phenylchromen-4-one

5,7-dimethoxy-8-(2-methylpropylamino)-2-phenylchromen-4-one (PubChem CID 101028407) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 5,7-dimethoxy-8-(2-methylpropylamino)-2-phenylchromen-4-one.

Molecular Properties

Compound Name5,7-dimethoxy-8-(2-methylpropylamino)-2-phenylchromen-4-one
PubChem CID101028407
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name5,7-dimethoxy-8-(2-methylpropylamino)-2-phenylchromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1NCC(C)C
InChIInChI=1S/C21H23NO4/c1-13(2)12-22-20-18(25-4)11-17(24-3)19-15(23)10-16(26-21(19)20)14-8-6-5-7-9-14/h5-11,13,22H,12H2,1-4H3
InChIKeyLFPXFSBIJVGMAU-UHFFFAOYSA-N
XLogP4.55
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5,7-dimethoxy-2-phenyl-8-thiophen-3-ylchromen-4-one
CID 57410655
5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
CID 6481172
2-(5-methoxy-4-oxo-2-phenylchromen-8-yl)acetic acid
CID 50991857
5,6,7-trimethoxy-2-phenyl-8-(5,6,7-trimethoxy-4-oxo-2-phenylchromen-8-yl)chromen-4-one
CID 14889330
2-(4-chlorophenyl)-5,7,8-trimethoxychromen-4-one
CID 86239579
methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate
CID 97488332
8-(3-fluorophenyl)sulfanyl-7-hydroxy-5-methoxy-2-phenylchromen-4-one
CID 153058788
methyl 5-methyl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)hexanoate
CID 75491051
methyl (3R)-5-methyl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)hexanoate
CID 97487762
6,8-dichloro-5,7-dimethoxy-2-phenylchromen-4-one
CID 15826150
7,8-dimethoxy-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 178187643
methyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488889

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-8-(2-methylpropylamino)-2-phenylchromen-4-one?
The IUPAC name of 5,7-dimethoxy-8-(2-methylpropylamino)-2-phenylchromen-4-one (CID 101028407) is 5,7-dimethoxy-8-(2-methylpropylamino)-2-phenylchromen-4-one.
What is the SMILES notation for 5,7-dimethoxy-8-(2-methylpropylamino)-2-phenylchromen-4-one?
The canonical SMILES for 5,7-dimethoxy-8-(2-methylpropylamino)-2-phenylchromen-4-one is COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1NCC(C)C.
What is the InChIKey of 5,7-dimethoxy-8-(2-methylpropylamino)-2-phenylchromen-4-one?
The InChIKey is LFPXFSBIJVGMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13(2)12-22-20-18(25-4)11-17(24-3)19-15(23)10-16(26-21(19)20)14-8-6-5-7-9-14/h5-11,13,22H,12H2,1-4H3.
What are the key properties of 5,7-dimethoxy-8-(2-methylpropylamino)-2-phenylchromen-4-one?
5,7-dimethoxy-8-(2-methylpropylamino)-2-phenylchromen-4-one has a molecular weight of 353.42 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-8-(2-methylpropylamino)-2-phenylchromen-4-one is sourced from PubChem (CID 101028407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).