4-[(dimethylamino)methyl]-7-phenylmethoxychromen-2-one

C19H19NO3 — CID 44541753

IUPAC4-[(dimethylamino)methyl]-7-phenylmethoxychromen-2-one
SMILESCN(C)Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C19H19NO3/c1-20(2)12-15-10-19(21)23-18-11-16(8-9-17(15)18)22-13-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3
InChIKeyKQWMJCCXROGSBD-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.43
Rot. Bonds5

About 4-[(dimethylamino)methyl]-7-phenylmethoxychromen-2-one

4-[(dimethylamino)methyl]-7-phenylmethoxychromen-2-one (PubChem CID 44541753) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-7-phenylmethoxychromen-2-one.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-7-phenylmethoxychromen-2-one
PubChem CID44541753
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name4-[(dimethylamino)methyl]-7-phenylmethoxychromen-2-one
SMILESCN(C)Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C19H19NO3/c1-20(2)12-15-10-19(21)23-18-11-16(8-9-17(15)18)22-13-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3
InChIKeyKQWMJCCXROGSBD-UHFFFAOYSA-N
XLogP3.43
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
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-[(dimethylamino)methyl]-7-phenylmethoxychromen-2-one?
The IUPAC name of 4-[(dimethylamino)methyl]-7-phenylmethoxychromen-2-one (CID 44541753) is 4-[(dimethylamino)methyl]-7-phenylmethoxychromen-2-one.
What is the SMILES notation for 4-[(dimethylamino)methyl]-7-phenylmethoxychromen-2-one?
The canonical SMILES for 4-[(dimethylamino)methyl]-7-phenylmethoxychromen-2-one is CN(C)Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12.
What is the InChIKey of 4-[(dimethylamino)methyl]-7-phenylmethoxychromen-2-one?
The InChIKey is KQWMJCCXROGSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-20(2)12-15-10-19(21)23-18-11-16(8-9-17(15)18)22-13-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3.
What are the key properties of 4-[(dimethylamino)methyl]-7-phenylmethoxychromen-2-one?
4-[(dimethylamino)methyl]-7-phenylmethoxychromen-2-one has a molecular weight of 309.37 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-7-phenylmethoxychromen-2-one is sourced from PubChem (CID 44541753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).