methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate

C26H30O8 — CID 159620499

IUPACmethyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate
SMILESCOC(=O)CCCOc1ccc2c(OC)c3cc(OCCCC(=O)OC)ccc3c(OC)c2c1
InChIInChI=1S/C26H30O8/c1-29-23(27)7-5-13-33-17-9-11-19-21(15-17)25(31-3)20-12-10-18(16-22(20)26(19)32-4)34-14-6-8-24(28)30-2/h9-12,15-16H,5-8,13-14H2,1-4H3
InChIKeyZFSSHXSNTIWMMW-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.67
Rot. Bonds12

About methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate

methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate (PubChem CID 159620499) has the molecular formula C26H30O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate.

Molecular Properties

Compound Namemethyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate
PubChem CID159620499
Molecular FormulaC26H30O8
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Namemethyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate
SMILESCOC(=O)CCCOc1ccc2c(OC)c3cc(OCCCC(=O)OC)ccc3c(OC)c2c1
InChIInChI=1S/C26H30O8/c1-29-23(27)7-5-13-33-17-9-11-19-21(15-17)25(31-3)20-12-10-18(16-22(20)26(19)32-4)34-14-6-8-24(28)30-2/h9-12,15-16H,5-8,13-14H2,1-4H3
InChIKeyZFSSHXSNTIWMMW-UHFFFAOYSA-N
XLogP4.67
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid
CID 63997539
methyl 4-[8-acetyl-7-(3-bromopropoxy)naphthalen-2-yl]oxybutanoate
CID 54249662
(4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate
CID 23038882
ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate
CID 156857087
methyl 4-[4-(4-iodophenyl)phenoxy]butanoate
CID 43378252
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate
CID 63997339
methyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
CID 107684768
methyl 11-(4-iodophenoxy)undecanoate
CID 58773804
methyl 4-[3-(1-aminoethyl)phenoxy]butanoate
CID 60879024
methyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 13109798
methyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate
CID 119787949

Frequently Asked Questions

What is the IUPAC name of methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate?
The IUPAC name of methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate (CID 159620499) is methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate.
What is the SMILES notation for methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate?
The canonical SMILES for methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate is COC(=O)CCCOc1ccc2c(OC)c3cc(OCCCC(=O)OC)ccc3c(OC)c2c1.
What is the InChIKey of methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate?
The InChIKey is ZFSSHXSNTIWMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O8/c1-29-23(27)7-5-13-33-17-9-11-19-21(15-17)25(31-3)20-12-10-18(16-22(20)26(19)32-4)34-14-6-8-24(28)30-2/h9-12,15-16H,5-8,13-14H2,1-4H3.
What are the key properties of methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate?
methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate has a molecular weight of 470.52 g/mol, XLogP of 4.67, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate is sourced from PubChem (CID 159620499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).