3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one

C20H20ClNO3 — CID 5429720

IUPAC3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(CN(C)C)c(O)c(Cl)cc12
InChIInChI=1S/C20H20ClNO3/c1-12-14-10-17(21)18(23)16(11-22(2)3)19(14)25-20(24)15(12)9-13-7-5-4-6-8-13/h4-8,10,23H,9,11H2,1-3H3
InChIKeyPLWJFQJDRUWHGM-UHFFFAOYSA-N
MW357.84 g/mol
LogP4.11
Rot. Bonds4

About 3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one

3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one (PubChem CID 5429720) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is 3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one
PubChem CID5429720
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Name3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(CN(C)C)c(O)c(Cl)cc12
InChIInChI=1S/C20H20ClNO3/c1-12-14-10-17(21)18(23)16(11-22(2)3)19(14)25-20(24)15(12)9-13-7-5-4-6-8-13/h4-8,10,23H,9,11H2,1-3H3
InChIKeyPLWJFQJDRUWHGM-UHFFFAOYSA-N
XLogP4.11
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one (CID 5429720) is 3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one is Cc1c(Cc2ccccc2)c(=O)oc2c(CN(C)C)c(O)c(Cl)cc12.
What is the InChIKey of 3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one?
The InChIKey is PLWJFQJDRUWHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-12-14-10-17(21)18(23)16(11-22(2)3)19(14)25-20(24)15(12)9-13-7-5-4-6-8-13/h4-8,10,23H,9,11H2,1-3H3.
What are the key properties of 3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one?
3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one has a molecular weight of 357.84 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 5429720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).