3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one

C26H22ClNO4 — CID 3754438

IUPAC3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=NO)c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C26H22ClNO4/c1-16-21-12-13-24(31-15-23(28-30)19-8-10-20(27)11-9-19)17(2)25(21)32-26(29)22(16)14-18-6-4-3-5-7-18/h3-13,30H,14-15H2,1-2H3
InChIKeySXTWFWLDLALBNI-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.91
Rot. Bonds6

About 3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one

3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one (PubChem CID 3754438) has the molecular formula C26H22ClNO4 and a molecular weight of 447.92 g/mol. Its IUPAC name is 3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one.

Molecular Properties

Compound Name3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one
PubChem CID3754438
Molecular FormulaC26H22ClNO4
Molecular Weight447.92 g/mol
Exact Mass447.12
IUPAC Name3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=NO)c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C26H22ClNO4/c1-16-21-12-13-24(31-15-23(28-30)19-8-10-20(27)11-9-19)17(2)25(21)32-26(29)22(16)14-18-6-4-3-5-7-18/h3-13,30H,14-15H2,1-2H3
InChIKeySXTWFWLDLALBNI-UHFFFAOYSA-N
XLogP5.91
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one?
The IUPAC name of 3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one (CID 3754438) is 3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one.
What is the SMILES notation for 3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one?
The canonical SMILES for 3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one is Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=NO)c3ccc(Cl)cc3)ccc12.
What is the InChIKey of 3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one?
The InChIKey is SXTWFWLDLALBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO4/c1-16-21-12-13-24(31-15-23(28-30)19-8-10-20(27)11-9-19)17(2)25(21)32-26(29)22(16)14-18-6-4-3-5-7-18/h3-13,30H,14-15H2,1-2H3.
What are the key properties of 3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one?
3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one has a molecular weight of 447.92 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one is sourced from PubChem (CID 3754438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).