3-[6-(2,5-diaminophenoxy)hexoxy]-6-methoxy-2-phenylchromen-4-one

C28H30N2O5 — CID 139992497

IUPAC3-[6-(2,5-diaminophenoxy)hexoxy]-6-methoxy-2-phenylchromen-4-one
SMILESCOc1ccc2oc(-c3ccccc3)c(OCCCCCCOc3cc(N)ccc3N)c(=O)c2c1
InChIInChI=1S/C28H30N2O5/c1-32-21-12-14-24-22(18-21)26(31)28(27(35-24)19-9-5-4-6-10-19)34-16-8-3-2-7-15-33-25-17-20(29)11-13-23(25)30/h4-6,9-14,17-18H,2-3,7-8,15-16,29-30H2,1H3
InChIKeyNOEULFWIQPZRLO-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.65
Rot. Bonds11

About 3-[6-(2,5-diaminophenoxy)hexoxy]-6-methoxy-2-phenylchromen-4-one

3-[6-(2,5-diaminophenoxy)hexoxy]-6-methoxy-2-phenylchromen-4-one (PubChem CID 139992497) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-[6-(2,5-diaminophenoxy)hexoxy]-6-methoxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name3-[6-(2,5-diaminophenoxy)hexoxy]-6-methoxy-2-phenylchromen-4-one
PubChem CID139992497
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name3-[6-(2,5-diaminophenoxy)hexoxy]-6-methoxy-2-phenylchromen-4-one
SMILESCOc1ccc2oc(-c3ccccc3)c(OCCCCCCOc3cc(N)ccc3N)c(=O)c2c1
InChIInChI=1S/C28H30N2O5/c1-32-21-12-14-24-22(18-21)26(31)28(27(35-24)19-9-5-4-6-10-19)34-16-8-3-2-7-15-33-25-17-20(29)11-13-23(25)30/h4-6,9-14,17-18H,2-3,7-8,15-16,29-30H2,1H3
InChIKeyNOEULFWIQPZRLO-UHFFFAOYSA-N
XLogP5.65
TPSA109.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 171061266
3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
CID 14804651
3-amino-7-methoxy-2-phenylchromen-4-one
CID 101481005
6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one
CID 7746607
3-(6-bromohexoxy)-2-phenyl-6-(trifluoromethyl)chromen-4-one
CID 139992757
3,6-bis(oxiran-2-ylmethoxy)-2-phenylchromen-4-one
CID 88920334
5-(2-amino-5-methoxyphenoxy)pentan-1-ol
CID 102702306
3-methoxy-2-phenyl-7-[3-(propan-2-ylamino)propoxy]chromen-4-one
CID 10384334
2-methoxyethyl 2-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxyacetate
CID 7746637
ethane-1,2-diol;2-methoxyxanthen-9-one
CID 126598327
methyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyacetate
CID 2240973
3-chloro-8-methoxy-2-phenylfuro[3,2-c]chromen-4-one
CID 102407236

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,5-diaminophenoxy)hexoxy]-6-methoxy-2-phenylchromen-4-one?
The IUPAC name of 3-[6-(2,5-diaminophenoxy)hexoxy]-6-methoxy-2-phenylchromen-4-one (CID 139992497) is 3-[6-(2,5-diaminophenoxy)hexoxy]-6-methoxy-2-phenylchromen-4-one.
What is the SMILES notation for 3-[6-(2,5-diaminophenoxy)hexoxy]-6-methoxy-2-phenylchromen-4-one?
The canonical SMILES for 3-[6-(2,5-diaminophenoxy)hexoxy]-6-methoxy-2-phenylchromen-4-one is COc1ccc2oc(-c3ccccc3)c(OCCCCCCOc3cc(N)ccc3N)c(=O)c2c1.
What is the InChIKey of 3-[6-(2,5-diaminophenoxy)hexoxy]-6-methoxy-2-phenylchromen-4-one?
The InChIKey is NOEULFWIQPZRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-32-21-12-14-24-22(18-21)26(31)28(27(35-24)19-9-5-4-6-10-19)34-16-8-3-2-7-15-33-25-17-20(29)11-13-23(25)30/h4-6,9-14,17-18H,2-3,7-8,15-16,29-30H2,1H3.
What are the key properties of 3-[6-(2,5-diaminophenoxy)hexoxy]-6-methoxy-2-phenylchromen-4-one?
3-[6-(2,5-diaminophenoxy)hexoxy]-6-methoxy-2-phenylchromen-4-one has a molecular weight of 474.56 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,5-diaminophenoxy)hexoxy]-6-methoxy-2-phenylchromen-4-one is sourced from PubChem (CID 139992497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).