3-(cyclohexylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one

C23H23NO4 — CID 13349163

IUPAC3-(cyclohexylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one
SMILESO=c1c(NC2CCCCC2)c(-c2ccc3c(c2)OCCO3)oc2ccccc12
InChIInChI=1S/C23H23NO4/c25-22-17-8-4-5-9-18(17)28-23(21(22)24-16-6-2-1-3-7-16)15-10-11-19-20(14-15)27-13-12-26-19/h4-5,8-11,14,16,24H,1-3,6-7,12-13H2
InChIKeyPNCPTEMTNMCXEZ-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.98
Rot. Bonds3

About 3-(cyclohexylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one

3-(cyclohexylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one (PubChem CID 13349163) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-(cyclohexylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one.

Molecular Properties

Compound Name3-(cyclohexylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one
PubChem CID13349163
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name3-(cyclohexylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one
SMILESO=c1c(NC2CCCCC2)c(-c2ccc3c(c2)OCCO3)oc2ccccc12
InChIInChI=1S/C23H23NO4/c25-22-17-8-4-5-9-18(17)28-23(21(22)24-16-6-2-1-3-7-16)15-10-11-19-20(14-15)27-13-12-26-19/h4-5,8-11,14,16,24H,1-3,6-7,12-13H2
InChIKeyPNCPTEMTNMCXEZ-UHFFFAOYSA-N
XLogP4.98
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one?
The IUPAC name of 3-(cyclohexylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one (CID 13349163) is 3-(cyclohexylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one.
What is the SMILES notation for 3-(cyclohexylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one?
The canonical SMILES for 3-(cyclohexylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one is O=c1c(NC2CCCCC2)c(-c2ccc3c(c2)OCCO3)oc2ccccc12.
What is the InChIKey of 3-(cyclohexylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one?
The InChIKey is PNCPTEMTNMCXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c25-22-17-8-4-5-9-18(17)28-23(21(22)24-16-6-2-1-3-7-16)15-10-11-19-20(14-15)27-13-12-26-19/h4-5,8-11,14,16,24H,1-3,6-7,12-13H2.
What are the key properties of 3-(cyclohexylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one?
3-(cyclohexylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one has a molecular weight of 377.44 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one is sourced from PubChem (CID 13349163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).