trimethyl-[3-(3-methyl-2-oxochromen-7-yl)oxy-3-oxo-1-phenylprop-1-en-2-yl]azanium

C22H22NO4+ — CID 89388096

IUPACtrimethyl-[3-(3-methyl-2-oxochromen-7-yl)oxy-3-oxo-1-phenylprop-1-en-2-yl]azanium
SMILESCc1cc2ccc(OC(=O)C(=Cc3ccccc3)[N+](C)(C)C)cc2oc1=O
InChIInChI=1S/C22H22NO4/c1-15-12-17-10-11-18(14-20(17)27-21(15)24)26-22(25)19(23(2,3)4)13-16-8-6-5-7-9-16/h5-14H,1-4H3/q+1
InChIKeySMIHDDYKCCPYRE-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.75
Rot. Bonds4

About trimethyl-[3-(3-methyl-2-oxochromen-7-yl)oxy-3-oxo-1-phenylprop-1-en-2-yl]azanium

trimethyl-[3-(3-methyl-2-oxochromen-7-yl)oxy-3-oxo-1-phenylprop-1-en-2-yl]azanium (PubChem CID 89388096) has the molecular formula C22H22NO4+ and a molecular weight of 364.42 g/mol. Its IUPAC name is trimethyl-[3-(3-methyl-2-oxochromen-7-yl)oxy-3-oxo-1-phenylprop-1-en-2-yl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-(3-methyl-2-oxochromen-7-yl)oxy-3-oxo-1-phenylprop-1-en-2-yl]azanium
PubChem CID89388096
Molecular FormulaC22H22NO4+
Molecular Weight364.42 g/mol
Exact Mass364.15
IUPAC Nametrimethyl-[3-(3-methyl-2-oxochromen-7-yl)oxy-3-oxo-1-phenylprop-1-en-2-yl]azanium
SMILESCc1cc2ccc(OC(=O)C(=Cc3ccccc3)[N+](C)(C)C)cc2oc1=O
InChIInChI=1S/C22H22NO4/c1-15-12-17-10-11-18(14-20(17)27-21(15)24)26-22(25)19(23(2,3)4)13-16-8-6-5-7-9-16/h5-14H,1-4H3/q+1
InChIKeySMIHDDYKCCPYRE-UHFFFAOYSA-N
XLogP3.75
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(3-methyl-2-oxochromen-7-yl)oxy-3-oxo-1-phenylprop-1-en-2-yl]azanium?
The IUPAC name of trimethyl-[3-(3-methyl-2-oxochromen-7-yl)oxy-3-oxo-1-phenylprop-1-en-2-yl]azanium (CID 89388096) is trimethyl-[3-(3-methyl-2-oxochromen-7-yl)oxy-3-oxo-1-phenylprop-1-en-2-yl]azanium.
What is the SMILES notation for trimethyl-[3-(3-methyl-2-oxochromen-7-yl)oxy-3-oxo-1-phenylprop-1-en-2-yl]azanium?
The canonical SMILES for trimethyl-[3-(3-methyl-2-oxochromen-7-yl)oxy-3-oxo-1-phenylprop-1-en-2-yl]azanium is Cc1cc2ccc(OC(=O)C(=Cc3ccccc3)[N+](C)(C)C)cc2oc1=O.
What is the InChIKey of trimethyl-[3-(3-methyl-2-oxochromen-7-yl)oxy-3-oxo-1-phenylprop-1-en-2-yl]azanium?
The InChIKey is SMIHDDYKCCPYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO4/c1-15-12-17-10-11-18(14-20(17)27-21(15)24)26-22(25)19(23(2,3)4)13-16-8-6-5-7-9-16/h5-14H,1-4H3/q+1.
What are the key properties of trimethyl-[3-(3-methyl-2-oxochromen-7-yl)oxy-3-oxo-1-phenylprop-1-en-2-yl]azanium?
trimethyl-[3-(3-methyl-2-oxochromen-7-yl)oxy-3-oxo-1-phenylprop-1-en-2-yl]azanium has a molecular weight of 364.42 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(3-methyl-2-oxochromen-7-yl)oxy-3-oxo-1-phenylprop-1-en-2-yl]azanium is sourced from PubChem (CID 89388096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).