6-[4-[(hexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one

C30H33NO2 — CID 72545469

IUPAC6-[4-[(hexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one
SMILESCCCCCCNCc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1
InChIInChI=1S/C30H33NO2/c1-4-5-6-10-17-31-20-23-13-15-25(16-14-23)29-21(2)18-27-30(22(29)3)26(19-28(32)33-27)24-11-8-7-9-12-24/h7-9,11-16,18-19,31H,4-6,10,17,20H2,1-3H3
InChIKeyFMTDOQUVJAQZBS-UHFFFAOYSA-N
MW439.60 g/mol
LogP7.41
Rot. Bonds9

About 6-[4-[(hexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one

6-[4-[(hexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one (PubChem CID 72545469) has the molecular formula C30H33NO2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 6-[4-[(hexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one.

Molecular Properties

Compound Name6-[4-[(hexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one
PubChem CID72545469
Molecular FormulaC30H33NO2
Molecular Weight439.60 g/mol
Exact Mass439.25
IUPAC Name6-[4-[(hexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one
SMILESCCCCCCNCc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1
InChIInChI=1S/C30H33NO2/c1-4-5-6-10-17-31-20-23-13-15-25(16-14-23)29-21(2)18-27-30(22(29)3)26(19-28(32)33-27)24-11-8-7-9-12-24/h7-9,11-16,18-19,31H,4-6,10,17,20H2,1-3H3
InChIKeyFMTDOQUVJAQZBS-UHFFFAOYSA-N
XLogP7.41
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(hexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one?
The IUPAC name of 6-[4-[(hexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one (CID 72545469) is 6-[4-[(hexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one.
What is the SMILES notation for 6-[4-[(hexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one?
The canonical SMILES for 6-[4-[(hexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one is CCCCCCNCc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1.
What is the InChIKey of 6-[4-[(hexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one?
The InChIKey is FMTDOQUVJAQZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO2/c1-4-5-6-10-17-31-20-23-13-15-25(16-14-23)29-21(2)18-27-30(22(29)3)26(19-28(32)33-27)24-11-8-7-9-12-24/h7-9,11-16,18-19,31H,4-6,10,17,20H2,1-3H3.
What are the key properties of 6-[4-[(hexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one?
6-[4-[(hexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one has a molecular weight of 439.60 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(hexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one is sourced from PubChem (CID 72545469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).