4-[[3-(cyclohexyloxymethyl)anilino]methyl]-7-methylchromen-2-one

C24H27NO3 — CID 99805933

IUPAC4-[[3-(cyclohexyloxymethyl)anilino]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CNc3cccc(COC4CCCCC4)c3)cc(=O)oc2c1
InChIInChI=1S/C24H27NO3/c1-17-10-11-22-19(14-24(26)28-23(22)12-17)15-25-20-7-5-6-18(13-20)16-27-21-8-3-2-4-9-21/h5-7,10-14,21,25H,2-4,8-9,15-16H2,1H3
InChIKeySNXXFEVDVFFLDW-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.56
Rot. Bonds6

About 4-[[3-(cyclohexyloxymethyl)anilino]methyl]-7-methylchromen-2-one

4-[[3-(cyclohexyloxymethyl)anilino]methyl]-7-methylchromen-2-one (PubChem CID 99805933) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 4-[[3-(cyclohexyloxymethyl)anilino]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[3-(cyclohexyloxymethyl)anilino]methyl]-7-methylchromen-2-one
PubChem CID99805933
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name4-[[3-(cyclohexyloxymethyl)anilino]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CNc3cccc(COC4CCCCC4)c3)cc(=O)oc2c1
InChIInChI=1S/C24H27NO3/c1-17-10-11-22-19(14-24(26)28-23(22)12-17)15-25-20-7-5-6-18(13-20)16-27-21-8-3-2-4-9-21/h5-7,10-14,21,25H,2-4,8-9,15-16H2,1H3
InChIKeySNXXFEVDVFFLDW-UHFFFAOYSA-N
XLogP5.56
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyclohexyloxymethyl)anilino]methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[3-(cyclohexyloxymethyl)anilino]methyl]-7-methylchromen-2-one (CID 99805933) is 4-[[3-(cyclohexyloxymethyl)anilino]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[3-(cyclohexyloxymethyl)anilino]methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[3-(cyclohexyloxymethyl)anilino]methyl]-7-methylchromen-2-one is Cc1ccc2c(CNc3cccc(COC4CCCCC4)c3)cc(=O)oc2c1.
What is the InChIKey of 4-[[3-(cyclohexyloxymethyl)anilino]methyl]-7-methylchromen-2-one?
The InChIKey is SNXXFEVDVFFLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-17-10-11-22-19(14-24(26)28-23(22)12-17)15-25-20-7-5-6-18(13-20)16-27-21-8-3-2-4-9-21/h5-7,10-14,21,25H,2-4,8-9,15-16H2,1H3.
What are the key properties of 4-[[3-(cyclohexyloxymethyl)anilino]methyl]-7-methylchromen-2-one?
4-[[3-(cyclohexyloxymethyl)anilino]methyl]-7-methylchromen-2-one has a molecular weight of 377.48 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyclohexyloxymethyl)anilino]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 99805933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).