2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl-dipropylazanium chloride

C25H30ClNO4 — CID 18972

IUPAC2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl-dipropylazanium chloride
SMILESCCC[NH+](CCC)CCOC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12.[Cl-]
InChIInChI=1S/C25H29NO4.ClH/c1-4-14-26(15-5-2)16-17-29-25(28)21-13-9-12-20-22(27)18(3)23(30-24(20)21)19-10-7-6-8-11-19;/h6-13H,4-5,14-17H2,1-3H3;1H
InChIKeyMAWACQRSRPBAHL-UHFFFAOYSA-N
MW443.97 g/mol
LogP0.63
Rot. Bonds9

About 2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl-dipropylazanium chloride

2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl-dipropylazanium chloride (PubChem CID 18972) has the molecular formula C25H30ClNO4 and a molecular weight of 443.97 g/mol. Its IUPAC name is 2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl-dipropylazanium chloride.

Molecular Properties

Compound Name2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl-dipropylazanium chloride
PubChem CID18972
Molecular FormulaC25H30ClNO4
Molecular Weight443.97 g/mol
Exact Mass443.19
IUPAC Name2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl-dipropylazanium chloride
SMILESCCC[NH+](CCC)CCOC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12.[Cl-]
InChIInChI=1S/C25H29NO4.ClH/c1-4-14-26(15-5-2)16-17-29-25(28)21-13-9-12-20-22(27)18(3)23(30-24(20)21)19-10-7-6-8-11-19;/h6-13H,4-5,14-17H2,1-3H3;1H
InChIKeyMAWACQRSRPBAHL-UHFFFAOYSA-N
XLogP0.63
TPSA60.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.97
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl-dipropylazanium chloride?
The IUPAC name of 2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl-dipropylazanium chloride (CID 18972) is 2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl-dipropylazanium chloride.
What is the SMILES notation for 2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl-dipropylazanium chloride?
The canonical SMILES for 2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl-dipropylazanium chloride is CCC[NH+](CCC)CCOC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12.[Cl-].
What is the InChIKey of 2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl-dipropylazanium chloride?
The InChIKey is MAWACQRSRPBAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4.ClH/c1-4-14-26(15-5-2)16-17-29-25(28)21-13-9-12-20-22(27)18(3)23(30-24(20)21)19-10-7-6-8-11-19;/h6-13H,4-5,14-17H2,1-3H3;1H.
What are the key properties of 2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl-dipropylazanium chloride?
2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl-dipropylazanium chloride has a molecular weight of 443.97 g/mol, XLogP of 0.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl-dipropylazanium chloride is sourced from PubChem (CID 18972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).