4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one

C21H18N2O2 — CID 57380841

IUPAC4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one
SMILESCN(C)c1ccc(Nc2cc(=O)oc3c2ccc2ccccc23)cc1
InChIInChI=1S/C21H18N2O2/c1-23(2)16-10-8-15(9-11-16)22-19-13-20(24)25-21-17-6-4-3-5-14(17)7-12-18(19)21/h3-13,22H,1-2H3
InChIKeyLDXCODOFYGXCMJ-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.76
Rot. Bonds3

About 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one

4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one (PubChem CID 57380841) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one.

Molecular Properties

Compound Name4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one
PubChem CID57380841
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one
SMILESCN(C)c1ccc(Nc2cc(=O)oc3c2ccc2ccccc23)cc1
InChIInChI=1S/C21H18N2O2/c1-23(2)16-10-8-15(9-11-16)22-19-13-20(24)25-21-17-6-4-3-5-14(17)7-12-18(19)21/h3-13,22H,1-2H3
InChIKeyLDXCODOFYGXCMJ-UHFFFAOYSA-N
XLogP4.76
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one?
The IUPAC name of 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one (CID 57380841) is 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one.
What is the SMILES notation for 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one?
The canonical SMILES for 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one is CN(C)c1ccc(Nc2cc(=O)oc3c2ccc2ccccc23)cc1.
What is the InChIKey of 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one?
The InChIKey is LDXCODOFYGXCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-23(2)16-10-8-15(9-11-16)22-19-13-20(24)25-21-17-6-4-3-5-14(17)7-12-18(19)21/h3-13,22H,1-2H3.
What are the key properties of 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one?
4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one has a molecular weight of 330.39 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one is sourced from PubChem (CID 57380841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).