3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one

C17H17NO3 — CID 91824416

IUPAC3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one
SMILESCN(C)c1ccc(C(O)C2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C17H17NO3/c1-18(2)12-9-7-11(8-10-12)15(19)16-13-5-3-4-6-14(13)17(20)21-16/h3-10,15-16,19H,1-2H3
InChIKeyRZZYPSMTBNNKNJ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.70
Rot. Bonds3

About 3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one

3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one (PubChem CID 91824416) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one
PubChem CID91824416
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one
SMILESCN(C)c1ccc(C(O)C2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C17H17NO3/c1-18(2)12-9-7-11(8-10-12)15(19)16-13-5-3-4-6-14(13)17(20)21-16/h3-10,15-16,19H,1-2H3
InChIKeyRZZYPSMTBNNKNJ-UHFFFAOYSA-N
XLogP2.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one (CID 91824416) is 3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one is CN(C)c1ccc(C(O)C2OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one?
The InChIKey is RZZYPSMTBNNKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-18(2)12-9-7-11(8-10-12)15(19)16-13-5-3-4-6-14(13)17(20)21-16/h3-10,15-16,19H,1-2H3.
What are the key properties of 3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one?
3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one has a molecular weight of 283.33 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 91824416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).