2,7-bis(6-aminohexoxy)xanthen-9-one

C25H34N2O4 — CID 71716712

IUPAC2,7-bis(6-aminohexoxy)xanthen-9-one
SMILESNCCCCCCOc1ccc2oc3ccc(OCCCCCCN)cc3c(=O)c2c1
InChIInChI=1S/C25H34N2O4/c26-13-5-1-3-7-15-29-19-9-11-23-21(17-19)25(28)22-18-20(10-12-24(22)31-23)30-16-8-4-2-6-14-27/h9-12,17-18H,1-8,13-16,26-27H2
InChIKeyPCXSGILLBJCPIV-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.74
Rot. Bonds14

About 2,7-bis(6-aminohexoxy)xanthen-9-one

2,7-bis(6-aminohexoxy)xanthen-9-one (PubChem CID 71716712) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2,7-bis(6-aminohexoxy)xanthen-9-one.

Molecular Properties

Compound Name2,7-bis(6-aminohexoxy)xanthen-9-one
PubChem CID71716712
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name2,7-bis(6-aminohexoxy)xanthen-9-one
SMILESNCCCCCCOc1ccc2oc3ccc(OCCCCCCN)cc3c(=O)c2c1
InChIInChI=1S/C25H34N2O4/c26-13-5-1-3-7-15-29-19-9-11-23-21(17-19)25(28)22-18-20(10-12-24(22)31-23)30-16-8-4-2-6-14-27/h9-12,17-18H,1-8,13-16,26-27H2
InChIKeyPCXSGILLBJCPIV-UHFFFAOYSA-N
XLogP4.74
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-Methoxyflavone
CID 147157
2-Methoxyxanthone
CID 71034
6,3'-Dimethoxyflavone
CID 676293
4H-1-Benzopyran-4-one, 6-methoxy-2-(2-phenylethyl)-
CID 5319482
6-Methoxyflavanone
CID 97860
(E)-3-(6-methoxy-2H-chromen-3-yl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 73353526
6,2'-Dimethoxyflavone
CID 676288
4H-1-Benzopyran-4-one, 6-methoxy-2-(2-(4-methoxyphenyl)ethyl)-
CID 183244
1-allyl-2-[3-(isopropylamino)propoxy]-9H-xanthen-9-one
CID 56947004
6-Methoxy-3-phenyl-4-chromanone
CID 591809
2,7-Dimethoxyxanthen-9-one
CID 2831136
Sigma-LIGAND-1
CID 9890959

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(6-aminohexoxy)xanthen-9-one?
The IUPAC name of 2,7-bis(6-aminohexoxy)xanthen-9-one (CID 71716712) is 2,7-bis(6-aminohexoxy)xanthen-9-one.
What is the SMILES notation for 2,7-bis(6-aminohexoxy)xanthen-9-one?
The canonical SMILES for 2,7-bis(6-aminohexoxy)xanthen-9-one is NCCCCCCOc1ccc2oc3ccc(OCCCCCCN)cc3c(=O)c2c1.
What is the InChIKey of 2,7-bis(6-aminohexoxy)xanthen-9-one?
The InChIKey is PCXSGILLBJCPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c26-13-5-1-3-7-15-29-19-9-11-23-21(17-19)25(28)22-18-20(10-12-24(22)31-23)30-16-8-4-2-6-14-27/h9-12,17-18H,1-8,13-16,26-27H2.
What are the key properties of 2,7-bis(6-aminohexoxy)xanthen-9-one?
2,7-bis(6-aminohexoxy)xanthen-9-one has a molecular weight of 426.56 g/mol, XLogP of 4.74, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(6-aminohexoxy)xanthen-9-one is sourced from PubChem (CID 71716712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).