4-[(3,5-dimethylanilino)methyl]-6-hydroxy-7-phenylchromen-2-one

C24H21NO3 — CID 3464731

IUPAC4-[(3,5-dimethylanilino)methyl]-6-hydroxy-7-phenylchromen-2-one
SMILESCc1cc(C)cc(NCc2cc(=O)oc3cc(-c4ccccc4)c(O)cc23)c1
InChIInChI=1S/C24H21NO3/c1-15-8-16(2)10-19(9-15)25-14-18-11-24(27)28-23-13-20(22(26)12-21(18)23)17-6-4-3-5-7-17/h3-13,25-26H,14H2,1-2H3
InChIKeyAIFRPVKWQQABQV-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.39
Rot. Bonds4

About 4-[(3,5-dimethylanilino)methyl]-6-hydroxy-7-phenylchromen-2-one

4-[(3,5-dimethylanilino)methyl]-6-hydroxy-7-phenylchromen-2-one (PubChem CID 3464731) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[(3,5-dimethylanilino)methyl]-6-hydroxy-7-phenylchromen-2-one.

Molecular Properties

Compound Name4-[(3,5-dimethylanilino)methyl]-6-hydroxy-7-phenylchromen-2-one
PubChem CID3464731
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name4-[(3,5-dimethylanilino)methyl]-6-hydroxy-7-phenylchromen-2-one
SMILESCc1cc(C)cc(NCc2cc(=O)oc3cc(-c4ccccc4)c(O)cc23)c1
InChIInChI=1S/C24H21NO3/c1-15-8-16(2)10-19(9-15)25-14-18-11-24(27)28-23-13-20(22(26)12-21(18)23)17-6-4-3-5-7-17/h3-13,25-26H,14H2,1-2H3
InChIKeyAIFRPVKWQQABQV-UHFFFAOYSA-N
XLogP5.39
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.39
H-Bond Donors ≤ 52
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-[(3,5-dimethylanilino)methyl]-6-hydroxy-7-phenylchromen-2-one?
The IUPAC name of 4-[(3,5-dimethylanilino)methyl]-6-hydroxy-7-phenylchromen-2-one (CID 3464731) is 4-[(3,5-dimethylanilino)methyl]-6-hydroxy-7-phenylchromen-2-one.
What is the SMILES notation for 4-[(3,5-dimethylanilino)methyl]-6-hydroxy-7-phenylchromen-2-one?
The canonical SMILES for 4-[(3,5-dimethylanilino)methyl]-6-hydroxy-7-phenylchromen-2-one is Cc1cc(C)cc(NCc2cc(=O)oc3cc(-c4ccccc4)c(O)cc23)c1.
What is the InChIKey of 4-[(3,5-dimethylanilino)methyl]-6-hydroxy-7-phenylchromen-2-one?
The InChIKey is AIFRPVKWQQABQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-15-8-16(2)10-19(9-15)25-14-18-11-24(27)28-23-13-20(22(26)12-21(18)23)17-6-4-3-5-7-17/h3-13,25-26H,14H2,1-2H3.
What are the key properties of 4-[(3,5-dimethylanilino)methyl]-6-hydroxy-7-phenylchromen-2-one?
4-[(3,5-dimethylanilino)methyl]-6-hydroxy-7-phenylchromen-2-one has a molecular weight of 371.44 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylanilino)methyl]-6-hydroxy-7-phenylchromen-2-one is sourced from PubChem (CID 3464731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).