2-[3,5-bis(4-aminophenoxy)phenyl]-6-fluoro-3-methylchromen-4-one

C28H21FN2O4 — CID 139992892

IUPAC2-[3,5-bis(4-aminophenoxy)phenyl]-6-fluoro-3-methylchromen-4-one
SMILESCc1c(-c2cc(Oc3ccc(N)cc3)cc(Oc3ccc(N)cc3)c2)oc2ccc(F)cc2c1=O
InChIInChI=1S/C28H21FN2O4/c1-16-27(32)25-14-18(29)2-11-26(25)35-28(16)17-12-23(33-21-7-3-19(30)4-8-21)15-24(13-17)34-22-9-5-20(31)6-10-22/h2-15H,30-31H2,1H3
InChIKeyBJSSYRFQFDXERR-UHFFFAOYSA-N
MW468.48 g/mol
LogP6.66
Rot. Bonds5

About 2-[3,5-bis(4-aminophenoxy)phenyl]-6-fluoro-3-methylchromen-4-one

2-[3,5-bis(4-aminophenoxy)phenyl]-6-fluoro-3-methylchromen-4-one (PubChem CID 139992892) has the molecular formula C28H21FN2O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-[3,5-bis(4-aminophenoxy)phenyl]-6-fluoro-3-methylchromen-4-one.

Molecular Properties

Compound Name2-[3,5-bis(4-aminophenoxy)phenyl]-6-fluoro-3-methylchromen-4-one
PubChem CID139992892
Molecular FormulaC28H21FN2O4
Molecular Weight468.48 g/mol
Exact Mass468.15
IUPAC Name2-[3,5-bis(4-aminophenoxy)phenyl]-6-fluoro-3-methylchromen-4-one
SMILESCc1c(-c2cc(Oc3ccc(N)cc3)cc(Oc3ccc(N)cc3)c2)oc2ccc(F)cc2c1=O
InChIInChI=1S/C28H21FN2O4/c1-16-27(32)25-14-18(29)2-11-26(25)35-28(16)17-12-23(33-21-7-3-19(30)4-8-21)15-24(13-17)34-22-9-5-20(31)6-10-22/h2-15H,30-31H2,1H3
InChIKeyBJSSYRFQFDXERR-UHFFFAOYSA-N
XLogP6.66
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-bis(4-aminophenoxy)phenyl]-7-methoxy-3-methylchromen-4-one
CID 139992545
6-amino-2-(4-aminophenyl)-3-methylchromen-4-one
CID 139992819
2-(4-chloro-3-nitrophenyl)-6-fluoro-3-methylchromen-4-one
CID 2410124
6-fluoro-3-hydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 66573995
4-[3-(4-aminophenoxy)-5-methylphenoxy]aniline
CID 59187914
6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 139992522
2,9-difluorobenzo[b]xanthen-12-one
CID 135167571
6-(6-bromohexoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 139992609
7-(3-amino-5-fluorophenoxy)-4-methylchromen-2-one
CID 80752233
[4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate
CID 139992676
2-[[2-[4-(4-fluorophenoxy)phenyl]-3,5-dimethyl-1-benzofuran-6-yl]-sulfanylamino]ethanol
CID 89161613
4-(4-aminophenoxy)aniline
CID 161415647

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-aminophenoxy)phenyl]-6-fluoro-3-methylchromen-4-one?
The IUPAC name of 2-[3,5-bis(4-aminophenoxy)phenyl]-6-fluoro-3-methylchromen-4-one (CID 139992892) is 2-[3,5-bis(4-aminophenoxy)phenyl]-6-fluoro-3-methylchromen-4-one.
What is the SMILES notation for 2-[3,5-bis(4-aminophenoxy)phenyl]-6-fluoro-3-methylchromen-4-one?
The canonical SMILES for 2-[3,5-bis(4-aminophenoxy)phenyl]-6-fluoro-3-methylchromen-4-one is Cc1c(-c2cc(Oc3ccc(N)cc3)cc(Oc3ccc(N)cc3)c2)oc2ccc(F)cc2c1=O.
What is the InChIKey of 2-[3,5-bis(4-aminophenoxy)phenyl]-6-fluoro-3-methylchromen-4-one?
The InChIKey is BJSSYRFQFDXERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2O4/c1-16-27(32)25-14-18(29)2-11-26(25)35-28(16)17-12-23(33-21-7-3-19(30)4-8-21)15-24(13-17)34-22-9-5-20(31)6-10-22/h2-15H,30-31H2,1H3.
What are the key properties of 2-[3,5-bis(4-aminophenoxy)phenyl]-6-fluoro-3-methylchromen-4-one?
2-[3,5-bis(4-aminophenoxy)phenyl]-6-fluoro-3-methylchromen-4-one has a molecular weight of 468.48 g/mol, XLogP of 6.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-aminophenoxy)phenyl]-6-fluoro-3-methylchromen-4-one is sourced from PubChem (CID 139992892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).