7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide

C29H27IN2O3 — CID 25128002

IUPAC7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide
SMILESCCN(CC)c1ccc2cc(/C=C/c3ccc(-c4oc5ccccc5[n+]4C)cc3)c(=O)oc2c1.[I-]
InChIInChI=1S/C29H27N2O3.HI/c1-4-31(5-2)24-17-16-22-18-23(29(32)34-27(22)19-24)15-12-20-10-13-21(14-11-20)28-30(3)25-8-6-7-9-26(25)33-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyRHDXGBQRTODQDE-UHFFFAOYSA-M
MW578.45 g/mol
LogP3.05
Rot. Bonds6

About 7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide

7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide (PubChem CID 25128002) has the molecular formula C29H27IN2O3 and a molecular weight of 578.45 g/mol. Its IUPAC name is 7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide.

Molecular Properties

Compound Name7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide
PubChem CID25128002
Molecular FormulaC29H27IN2O3
Molecular Weight578.45 g/mol
Exact Mass578.11
IUPAC Name7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide
SMILESCCN(CC)c1ccc2cc(/C=C/c3ccc(-c4oc5ccccc5[n+]4C)cc3)c(=O)oc2c1.[I-]
InChIInChI=1S/C29H27N2O3.HI/c1-4-31(5-2)24-17-16-22-18-23(29(32)34-27(22)19-24)15-12-20-10-13-21(14-11-20)28-30(3)25-8-6-7-9-26(25)33-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyRHDXGBQRTODQDE-UHFFFAOYSA-M
XLogP3.05
TPSA50.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide?
The IUPAC name of 7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide (CID 25128002) is 7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide.
What is the SMILES notation for 7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide?
The canonical SMILES for 7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide is CCN(CC)c1ccc2cc(/C=C/c3ccc(-c4oc5ccccc5[n+]4C)cc3)c(=O)oc2c1.[I-].
What is the InChIKey of 7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide?
The InChIKey is RHDXGBQRTODQDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27N2O3.HI/c1-4-31(5-2)24-17-16-22-18-23(29(32)34-27(22)19-24)15-12-20-10-13-21(14-11-20)28-30(3)25-8-6-7-9-26(25)33-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide?
7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide has a molecular weight of 578.45 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide is sourced from PubChem (CID 25128002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).