3-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-7,8-dimethoxy-2-methylchromen-4-one

C21H20N2O4 — CID 164603709

IUPAC3-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-7,8-dimethoxy-2-methylchromen-4-one
SMILESCOc1ccc2c(=O)c(C(=C/N)/C=N/c3ccccc3)c(C)oc2c1OC
InChIInChI=1S/C21H20N2O4/c1-13-18(14(11-22)12-23-15-7-5-4-6-8-15)19(24)16-9-10-17(25-2)21(26-3)20(16)27-13/h4-12H,22H2,1-3H3/b14-11+,23-12+
InChIKeyRONCBKBWBCTEBT-LIFCFNOESA-N
MW364.40 g/mol
LogP3.82
Rot. Bonds5

About 3-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-7,8-dimethoxy-2-methylchromen-4-one

3-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-7,8-dimethoxy-2-methylchromen-4-one (PubChem CID 164603709) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-7,8-dimethoxy-2-methylchromen-4-one.

Molecular Properties

Compound Name3-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-7,8-dimethoxy-2-methylchromen-4-one
PubChem CID164603709
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name3-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-7,8-dimethoxy-2-methylchromen-4-one
SMILESCOc1ccc2c(=O)c(C(=C/N)/C=N/c3ccccc3)c(C)oc2c1OC
InChIInChI=1S/C21H20N2O4/c1-13-18(14(11-22)12-23-15-7-5-4-6-8-15)19(24)16-9-10-17(25-2)21(26-3)20(16)27-13/h4-12H,22H2,1-3H3/b14-11+,23-12+
InChIKeyRONCBKBWBCTEBT-LIFCFNOESA-N
XLogP3.82
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors6
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 ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5-Amino-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11278543
(E)-3-(4-aminophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 14763364
2-(3,4-Diaminophenyl)-7,8-dimethoxychromen-4-one
CID 9944584
(E)-3-[3-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 10759648
(E)-3-[4-(diethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 9908045
4'-Amino-5,6,7-trimethoxyflavone
CID 10019325
(E)-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 10569215
2-Propen-1-one, 3-[2-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)-, (2E)-
CID 10783416
(E)-3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 14256097
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-(2,3,4-trimethoxyphenyl)butan-1-one
CID 14256099
(E)-3-[4-(diethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 14763369
(E)-3-(3-aminophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 14763379

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-7,8-dimethoxy-2-methylchromen-4-one?
The IUPAC name of 3-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-7,8-dimethoxy-2-methylchromen-4-one (CID 164603709) is 3-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-7,8-dimethoxy-2-methylchromen-4-one.
What is the SMILES notation for 3-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-7,8-dimethoxy-2-methylchromen-4-one?
The canonical SMILES for 3-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-7,8-dimethoxy-2-methylchromen-4-one is COc1ccc2c(=O)c(C(=C/N)/C=N/c3ccccc3)c(C)oc2c1OC.
What is the InChIKey of 3-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-7,8-dimethoxy-2-methylchromen-4-one?
The InChIKey is RONCBKBWBCTEBT-LIFCFNOESA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13-18(14(11-22)12-23-15-7-5-4-6-8-15)19(24)16-9-10-17(25-2)21(26-3)20(16)27-13/h4-12H,22H2,1-3H3/b14-11+,23-12+.
What are the key properties of 3-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-7,8-dimethoxy-2-methylchromen-4-one?
3-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-7,8-dimethoxy-2-methylchromen-4-one has a molecular weight of 364.40 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-7,8-dimethoxy-2-methylchromen-4-one is sourced from PubChem (CID 164603709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).