3-(1,3-benzoxazol-2-yl)-7-(dimethylamino)chromen-2-one

C18H14N2O3 — CID 87679379

IUPAC3-(1,3-benzoxazol-2-yl)-7-(dimethylamino)chromen-2-one
SMILESCN(C)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1
InChIInChI=1S/C18H14N2O3/c1-20(2)12-8-7-11-9-13(18(21)23-16(11)10-12)17-19-14-5-3-4-6-15(14)22-17/h3-10H,1-2H3
InChIKeyVFDCDEBMRUPSFH-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.67
Rot. Bonds2

About 3-(1,3-benzoxazol-2-yl)-7-(dimethylamino)chromen-2-one

3-(1,3-benzoxazol-2-yl)-7-(dimethylamino)chromen-2-one (PubChem CID 87679379) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-7-(dimethylamino)chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-7-(dimethylamino)chromen-2-one
PubChem CID87679379
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name3-(1,3-benzoxazol-2-yl)-7-(dimethylamino)chromen-2-one
SMILESCN(C)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1
InChIInChI=1S/C18H14N2O3/c1-20(2)12-8-7-11-9-13(18(21)23-16(11)10-12)17-19-14-5-3-4-6-15(14)22-17/h3-10H,1-2H3
InChIKeyVFDCDEBMRUPSFH-UHFFFAOYSA-N
XLogP3.67
TPSA59.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-7-(dimethylamino)chromen-2-one?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-7-(dimethylamino)chromen-2-one (CID 87679379) is 3-(1,3-benzoxazol-2-yl)-7-(dimethylamino)chromen-2-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-7-(dimethylamino)chromen-2-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-7-(dimethylamino)chromen-2-one is CN(C)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-7-(dimethylamino)chromen-2-one?
The InChIKey is VFDCDEBMRUPSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-20(2)12-8-7-11-9-13(18(21)23-16(11)10-12)17-19-14-5-3-4-6-15(14)22-17/h3-10H,1-2H3.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-7-(dimethylamino)chromen-2-one?
3-(1,3-benzoxazol-2-yl)-7-(dimethylamino)chromen-2-one has a molecular weight of 306.32 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-7-(dimethylamino)chromen-2-one is sourced from PubChem (CID 87679379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).