2-[3,5-bis(4-aminophenoxy)phenyl]-7-methoxy-3-methylchromen-4-one

C29H24N2O5 — CID 139992545

IUPAC2-[3,5-bis(4-aminophenoxy)phenyl]-7-methoxy-3-methylchromen-4-one
SMILESCOc1ccc2c(=O)c(C)c(-c3cc(Oc4ccc(N)cc4)cc(Oc4ccc(N)cc4)c3)oc2c1
InChIInChI=1S/C29H24N2O5/c1-17-28(32)26-12-11-23(33-2)16-27(26)36-29(17)18-13-24(34-21-7-3-19(30)4-8-21)15-25(14-18)35-22-9-5-20(31)6-10-22/h3-16H,30-31H2,1-2H3
InChIKeyRTUBRZSYNGQKNP-UHFFFAOYSA-N
MW480.52 g/mol
LogP6.53
Rot. Bonds6

About 2-[3,5-bis(4-aminophenoxy)phenyl]-7-methoxy-3-methylchromen-4-one

2-[3,5-bis(4-aminophenoxy)phenyl]-7-methoxy-3-methylchromen-4-one (PubChem CID 139992545) has the molecular formula C29H24N2O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[3,5-bis(4-aminophenoxy)phenyl]-7-methoxy-3-methylchromen-4-one.

Molecular Properties

Compound Name2-[3,5-bis(4-aminophenoxy)phenyl]-7-methoxy-3-methylchromen-4-one
PubChem CID139992545
Molecular FormulaC29H24N2O5
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Name2-[3,5-bis(4-aminophenoxy)phenyl]-7-methoxy-3-methylchromen-4-one
SMILESCOc1ccc2c(=O)c(C)c(-c3cc(Oc4ccc(N)cc4)cc(Oc4ccc(N)cc4)c3)oc2c1
InChIInChI=1S/C29H24N2O5/c1-17-28(32)26-12-11-23(33-2)16-27(26)36-29(17)18-13-24(34-21-7-3-19(30)4-8-21)15-25(14-18)35-22-9-5-20(31)6-10-22/h3-16H,30-31H2,1-2H3
InChIKeyRTUBRZSYNGQKNP-UHFFFAOYSA-N
XLogP6.53
TPSA109.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-6-fluoro-3-methylchromen-4-one
CID 139992892
[4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate
CID 139992676
7-hydroxy-2-(4-methoxyphenyl)-3-methylchromen-4-one
CID 139992853
3-amino-7-methoxy-2-phenylchromen-4-one
CID 101481005
6-amino-2-(4-aminophenyl)-3-methylchromen-4-one
CID 139992819
3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromen-4-one
CID 10807373
7-methoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carbonitrile
CID 71378369
7-methoxy-3-(4-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 2406943
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
2-amino-3-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one
CID 70689704
3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one
CID 129053570
4-[3-(4-aminophenoxy)-5-methylphenoxy]aniline
CID 59187914

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-aminophenoxy)phenyl]-7-methoxy-3-methylchromen-4-one?
The IUPAC name of 2-[3,5-bis(4-aminophenoxy)phenyl]-7-methoxy-3-methylchromen-4-one (CID 139992545) is 2-[3,5-bis(4-aminophenoxy)phenyl]-7-methoxy-3-methylchromen-4-one.
What is the SMILES notation for 2-[3,5-bis(4-aminophenoxy)phenyl]-7-methoxy-3-methylchromen-4-one?
The canonical SMILES for 2-[3,5-bis(4-aminophenoxy)phenyl]-7-methoxy-3-methylchromen-4-one is COc1ccc2c(=O)c(C)c(-c3cc(Oc4ccc(N)cc4)cc(Oc4ccc(N)cc4)c3)oc2c1.
What is the InChIKey of 2-[3,5-bis(4-aminophenoxy)phenyl]-7-methoxy-3-methylchromen-4-one?
The InChIKey is RTUBRZSYNGQKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O5/c1-17-28(32)26-12-11-23(33-2)16-27(26)36-29(17)18-13-24(34-21-7-3-19(30)4-8-21)15-25(14-18)35-22-9-5-20(31)6-10-22/h3-16H,30-31H2,1-2H3.
What are the key properties of 2-[3,5-bis(4-aminophenoxy)phenyl]-7-methoxy-3-methylchromen-4-one?
2-[3,5-bis(4-aminophenoxy)phenyl]-7-methoxy-3-methylchromen-4-one has a molecular weight of 480.52 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-aminophenoxy)phenyl]-7-methoxy-3-methylchromen-4-one is sourced from PubChem (CID 139992545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).