4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzo[h]chromen-2-one

C23H19NO2 — CID 155546099

IUPAC4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzo[h]chromen-2-one
SMILESCN(C)c1ccc(/C=C/c2cc(=O)oc3c2ccc2ccccc23)cc1
InChIInChI=1S/C23H19NO2/c1-24(2)19-12-8-16(9-13-19)7-10-18-15-22(25)26-23-20-6-4-3-5-17(20)11-14-21(18)23/h3-15H,1-2H3/b10-7+
InChIKeyDCSUOCCCFBBWBV-JXMROGBWSA-N
MW341.41 g/mol
LogP5.18
Rot. Bonds3

About 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzo[h]chromen-2-one

4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzo[h]chromen-2-one (PubChem CID 155546099) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzo[h]chromen-2-one.

Molecular Properties

Compound Name4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzo[h]chromen-2-one
PubChem CID155546099
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Name4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzo[h]chromen-2-one
SMILESCN(C)c1ccc(/C=C/c2cc(=O)oc3c2ccc2ccccc23)cc1
InChIInChI=1S/C23H19NO2/c1-24(2)19-12-8-16(9-13-19)7-10-18-15-22(25)26-23-20-6-4-3-5-17(20)11-14-21(18)23/h3-15H,1-2H3/b10-7+
InChIKeyDCSUOCCCFBBWBV-JXMROGBWSA-N
XLogP5.18
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzo[h]chromen-2-one?
The IUPAC name of 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzo[h]chromen-2-one (CID 155546099) is 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzo[h]chromen-2-one.
What is the SMILES notation for 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzo[h]chromen-2-one?
The canonical SMILES for 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzo[h]chromen-2-one is CN(C)c1ccc(/C=C/c2cc(=O)oc3c2ccc2ccccc23)cc1.
What is the InChIKey of 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzo[h]chromen-2-one?
The InChIKey is DCSUOCCCFBBWBV-JXMROGBWSA-N. The full InChI is InChI=1S/C23H19NO2/c1-24(2)19-12-8-16(9-13-19)7-10-18-15-22(25)26-23-20-6-4-3-5-17(20)11-14-21(18)23/h3-15H,1-2H3/b10-7+.
What are the key properties of 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzo[h]chromen-2-one?
4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzo[h]chromen-2-one has a molecular weight of 341.41 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzo[h]chromen-2-one is sourced from PubChem (CID 155546099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).