3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one

C17H17NO3 — CID 56693784

IUPAC3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one
SMILESCOc1ccc(NCC2COc3ccccc3C2=O)cc1
InChIInChI=1S/C17H17NO3/c1-20-14-8-6-13(7-9-14)18-10-12-11-21-16-5-3-2-4-15(16)17(12)19/h2-9,12,18H,10-11H2,1H3
InChIKeyHTZIQCHRMOUTBY-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.00
Rot. Bonds4

About 3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one

3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one (PubChem CID 56693784) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one
PubChem CID56693784
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one
SMILESCOc1ccc(NCC2COc3ccccc3C2=O)cc1
InChIInChI=1S/C17H17NO3/c1-20-14-8-6-13(7-9-14)18-10-12-11-21-16-5-3-2-4-15(16)17(12)19/h2-9,12,18H,10-11H2,1H3
InChIKeyHTZIQCHRMOUTBY-UHFFFAOYSA-N
XLogP3.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one (CID 56693784) is 3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one is COc1ccc(NCC2COc3ccccc3C2=O)cc1.
What is the InChIKey of 3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one?
The InChIKey is HTZIQCHRMOUTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-20-14-8-6-13(7-9-14)18-10-12-11-21-16-5-3-2-4-15(16)17(12)19/h2-9,12,18H,10-11H2,1H3.
What are the key properties of 3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one?
3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one has a molecular weight of 283.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 56693784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).