8-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)anthracene-1,9,10-triol

C24H29NO7 — CID 90868964

IUPAC8-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)anthracene-1,9,10-triol
SMILESOc1c2cccc(O)c2c(O)c2c(N3CCOCCOCCOCCOCC3)cccc12
InChIInChI=1S/C24H29NO7/c26-20-6-2-4-18-22(20)24(28)21-17(23(18)27)3-1-5-19(21)25-7-9-29-11-13-31-15-16-32-14-12-30-10-8-25/h1-6,26-28H,7-16H2
InChIKeyLUFLJSOGCSPDOP-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.00
Rot. Bonds1

About 8-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)anthracene-1,9,10-triol

8-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)anthracene-1,9,10-triol (PubChem CID 90868964) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is 8-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)anthracene-1,9,10-triol.

Molecular Properties

Compound Name8-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)anthracene-1,9,10-triol
PubChem CID90868964
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name8-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)anthracene-1,9,10-triol
SMILESOc1c2cccc(O)c2c(O)c2c(N3CCOCCOCCOCCOCC3)cccc12
InChIInChI=1S/C24H29NO7/c26-20-6-2-4-18-22(20)24(28)21-17(23(18)27)3-1-5-19(21)25-7-9-29-11-13-31-15-16-32-14-12-30-10-8-25/h1-6,26-28H,7-16H2
InChIKeyLUFLJSOGCSPDOP-UHFFFAOYSA-N
XLogP3.00
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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2-chloro-6-(1,4-oxazepan-4-yl)aniline
CID 104834491
3-(2-morpholin-4-ylphenyl)phenol
CID 173316588
4-morpholin-4-yl-1,2-benzoxazol-3-amine
CID 58100992
2-methyl-3-morpholin-4-ylbenzoate
CID 7148425
2-morpholin-4-yl-6-(trifluoromethyl)aniline
CID 131862502
2-iodo-6-morpholin-4-ylbenzoic acid
CID 171316340
2-chloro-3-morpholin-4-ylbenzoic acid
CID 155573324
4,5-dimorpholin-4-ylnaphthalene-1,8-dicarboxylic acid
CID 23793828
N,N-dimethyl-2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)aniline
CID 101213947

Frequently Asked Questions

What is the IUPAC name of 8-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)anthracene-1,9,10-triol?
The IUPAC name of 8-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)anthracene-1,9,10-triol (CID 90868964) is 8-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)anthracene-1,9,10-triol.
What is the SMILES notation for 8-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)anthracene-1,9,10-triol?
The canonical SMILES for 8-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)anthracene-1,9,10-triol is Oc1c2cccc(O)c2c(O)c2c(N3CCOCCOCCOCCOCC3)cccc12.
What is the InChIKey of 8-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)anthracene-1,9,10-triol?
The InChIKey is LUFLJSOGCSPDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO7/c26-20-6-2-4-18-22(20)24(28)21-17(23(18)27)3-1-5-19(21)25-7-9-29-11-13-31-15-16-32-14-12-30-10-8-25/h1-6,26-28H,7-16H2.
What are the key properties of 8-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)anthracene-1,9,10-triol?
8-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)anthracene-1,9,10-triol has a molecular weight of 443.50 g/mol, XLogP of 3.00, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)anthracene-1,9,10-triol is sourced from PubChem (CID 90868964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).