6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one

C25H28N3O4+ — CID 4755245

IUPAC6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(C[NH+]2CCOCC2)c1O
InChIInChI=1S/C25H27N3O4/c1-4-16-13-17-23(30)21(25-26-19-7-5-6-8-20(19)27(25)3)15(2)32-24(17)18(22(16)29)14-28-9-11-31-12-10-28/h5-8,13,29H,4,9-12,14H2,1-3H3/p+1
InChIKeyWCLDTQVHHGOWAP-UHFFFAOYSA-O
MW434.52 g/mol
LogP2.34
Rot. Bonds4

About 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one

6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one (PubChem CID 4755245) has the molecular formula C25H28N3O4+ and a molecular weight of 434.52 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
PubChem CID4755245
Molecular FormulaC25H28N3O4+
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(C[NH+]2CCOCC2)c1O
InChIInChI=1S/C25H27N3O4/c1-4-16-13-17-23(30)21(25-26-19-7-5-6-8-20(19)27(25)3)15(2)32-24(17)18(22(16)29)14-28-9-11-31-12-10-28/h5-8,13,29H,4,9-12,14H2,1-3H3/p+1
InChIKeyWCLDTQVHHGOWAP-UHFFFAOYSA-O
XLogP2.34
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one?
The IUPAC name of 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one (CID 4755245) is 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one?
The canonical SMILES for 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(C[NH+]2CCOCC2)c1O.
What is the InChIKey of 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one?
The InChIKey is WCLDTQVHHGOWAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N3O4/c1-4-16-13-17-23(30)21(25-26-19-7-5-6-8-20(19)27(25)3)15(2)32-24(17)18(22(16)29)14-28-9-11-31-12-10-28/h5-8,13,29H,4,9-12,14H2,1-3H3/p+1.
What are the key properties of 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one?
6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one has a molecular weight of 434.52 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one is sourced from PubChem (CID 4755245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).