2-[5-(hexylamino)-2-phenylphenyl]-6-methylchromen-4-one

C28H29NO2 — CID 71424270

IUPAC2-[5-(hexylamino)-2-phenylphenyl]-6-methylchromen-4-one
SMILESCCCCCCNc1ccc(-c2ccccc2)c(-c2cc(=O)c3cc(C)ccc3o2)c1
InChIInChI=1S/C28H29NO2/c1-3-4-5-9-16-29-22-13-14-23(21-10-7-6-8-11-21)24(18-22)28-19-26(30)25-17-20(2)12-15-27(25)31-28/h6-8,10-15,17-19,29H,3-5,9,16H2,1-2H3
InChIKeyYCKOSPHAJBRIFC-UHFFFAOYSA-N
MW411.55 g/mol
LogP7.43
Rot. Bonds8

About 2-[5-(hexylamino)-2-phenylphenyl]-6-methylchromen-4-one

2-[5-(hexylamino)-2-phenylphenyl]-6-methylchromen-4-one (PubChem CID 71424270) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[5-(hexylamino)-2-phenylphenyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name2-[5-(hexylamino)-2-phenylphenyl]-6-methylchromen-4-one
PubChem CID71424270
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name2-[5-(hexylamino)-2-phenylphenyl]-6-methylchromen-4-one
SMILESCCCCCCNc1ccc(-c2ccccc2)c(-c2cc(=O)c3cc(C)ccc3o2)c1
InChIInChI=1S/C28H29NO2/c1-3-4-5-9-16-29-22-13-14-23(21-10-7-6-8-11-21)24(18-22)28-19-26(30)25-17-20(2)12-15-27(25)31-28/h6-8,10-15,17-19,29H,3-5,9,16H2,1-2H3
InChIKeyYCKOSPHAJBRIFC-UHFFFAOYSA-N
XLogP7.43
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(hexylamino)-2-phenylphenyl]-6-methylchromen-4-one?
The IUPAC name of 2-[5-(hexylamino)-2-phenylphenyl]-6-methylchromen-4-one (CID 71424270) is 2-[5-(hexylamino)-2-phenylphenyl]-6-methylchromen-4-one.
What is the SMILES notation for 2-[5-(hexylamino)-2-phenylphenyl]-6-methylchromen-4-one?
The canonical SMILES for 2-[5-(hexylamino)-2-phenylphenyl]-6-methylchromen-4-one is CCCCCCNc1ccc(-c2ccccc2)c(-c2cc(=O)c3cc(C)ccc3o2)c1.
What is the InChIKey of 2-[5-(hexylamino)-2-phenylphenyl]-6-methylchromen-4-one?
The InChIKey is YCKOSPHAJBRIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO2/c1-3-4-5-9-16-29-22-13-14-23(21-10-7-6-8-11-21)24(18-22)28-19-26(30)25-17-20(2)12-15-27(25)31-28/h6-8,10-15,17-19,29H,3-5,9,16H2,1-2H3.
What are the key properties of 2-[5-(hexylamino)-2-phenylphenyl]-6-methylchromen-4-one?
2-[5-(hexylamino)-2-phenylphenyl]-6-methylchromen-4-one has a molecular weight of 411.55 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hexylamino)-2-phenylphenyl]-6-methylchromen-4-one is sourced from PubChem (CID 71424270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).