bis[[10-(phenylmethoxymethyl)anthracen-9-yl]methyl] 2-methylbenzene-1,4-dicarboxylate;ethane

C61H62O6 — CID 144515283

IUPACbis[[10-(phenylmethoxymethyl)anthracen-9-yl]methyl] 2-methylbenzene-1,4-dicarboxylate;ethane
SMILESCC.CC.CC.Cc1cc(C(=O)OCc2c3ccccc3c(COCc3ccccc3)c3ccccc23)ccc1C(=O)OCc1c2ccccc2c(COCc2ccccc2)c2ccccc12
InChIInChI=1S/C55H44O6.3C2H6/c1-37-30-40(54(56)60-35-52-46-24-12-8-20-42(46)50(43-21-9-13-25-47(43)52)33-58-31-38-16-4-2-5-17-38)28-29-41(37)55(57)61-36-53-48-26-14-10-22-44(48)51(45-23-11-15-27-49(45)53)34-59-32-39-18-6-3-7-19-39;3*1-2/h2-30H,31-36H2,1H3;3*1-2H3
InChIKeyCLZLXBNASKVWKY-UHFFFAOYSA-N
MW891.16 g/mol
LogP15.83
Rot. Bonds14

About bis[[10-(phenylmethoxymethyl)anthracen-9-yl]methyl] 2-methylbenzene-1,4-dicarboxylate;ethane

bis[[10-(phenylmethoxymethyl)anthracen-9-yl]methyl] 2-methylbenzene-1,4-dicarboxylate;ethane (PubChem CID 144515283) has the molecular formula C61H62O6 and a molecular weight of 891.16 g/mol. Its IUPAC name is bis[[10-(phenylmethoxymethyl)anthracen-9-yl]methyl] 2-methylbenzene-1,4-dicarboxylate;ethane.

Molecular Properties

Compound Namebis[[10-(phenylmethoxymethyl)anthracen-9-yl]methyl] 2-methylbenzene-1,4-dicarboxylate;ethane
PubChem CID144515283
Molecular FormulaC61H62O6
Molecular Weight891.16 g/mol
Exact Mass890.45
IUPAC Namebis[[10-(phenylmethoxymethyl)anthracen-9-yl]methyl] 2-methylbenzene-1,4-dicarboxylate;ethane
SMILESCC.CC.CC.Cc1cc(C(=O)OCc2c3ccccc3c(COCc3ccccc3)c3ccccc23)ccc1C(=O)OCc1c2ccccc2c(COCc2ccccc2)c2ccccc12
InChIInChI=1S/C55H44O6.3C2H6/c1-37-30-40(54(56)60-35-52-46-24-12-8-20-42(46)50(43-21-9-13-25-47(43)52)33-58-31-38-16-4-2-5-17-38)28-29-41(37)55(57)61-36-53-48-26-14-10-22-44(48)51(45-23-11-15-27-49(45)53)34-59-32-39-18-6-3-7-19-39;3*1-2/h2-30H,31-36H2,1H3;3*1-2H3
InChIKeyCLZLXBNASKVWKY-UHFFFAOYSA-N
XLogP15.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.16
LogP ≤ 515.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
benzyl 4-bromo-2-methylbenzoate
CID 22568915
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
(4-phenylphenyl)methyl 3,4-dimethylbenzoate
CID 7794291
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3,5-dimethylbenzoate
CID 54359872

Frequently Asked Questions

What is the IUPAC name of bis[[10-(phenylmethoxymethyl)anthracen-9-yl]methyl] 2-methylbenzene-1,4-dicarboxylate;ethane?
The IUPAC name of bis[[10-(phenylmethoxymethyl)anthracen-9-yl]methyl] 2-methylbenzene-1,4-dicarboxylate;ethane (CID 144515283) is bis[[10-(phenylmethoxymethyl)anthracen-9-yl]methyl] 2-methylbenzene-1,4-dicarboxylate;ethane.
What is the SMILES notation for bis[[10-(phenylmethoxymethyl)anthracen-9-yl]methyl] 2-methylbenzene-1,4-dicarboxylate;ethane?
The canonical SMILES for bis[[10-(phenylmethoxymethyl)anthracen-9-yl]methyl] 2-methylbenzene-1,4-dicarboxylate;ethane is CC.CC.CC.Cc1cc(C(=O)OCc2c3ccccc3c(COCc3ccccc3)c3ccccc23)ccc1C(=O)OCc1c2ccccc2c(COCc2ccccc2)c2ccccc12.
What is the InChIKey of bis[[10-(phenylmethoxymethyl)anthracen-9-yl]methyl] 2-methylbenzene-1,4-dicarboxylate;ethane?
The InChIKey is CLZLXBNASKVWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44O6.3C2H6/c1-37-30-40(54(56)60-35-52-46-24-12-8-20-42(46)50(43-21-9-13-25-47(43)52)33-58-31-38-16-4-2-5-17-38)28-29-41(37)55(57)61-36-53-48-26-14-10-22-44(48)51(45-23-11-15-27-49(45)53)34-59-32-39-18-6-3-7-19-39;3*1-2/h2-30H,31-36H2,1H3;3*1-2H3.
What are the key properties of bis[[10-(phenylmethoxymethyl)anthracen-9-yl]methyl] 2-methylbenzene-1,4-dicarboxylate;ethane?
bis[[10-(phenylmethoxymethyl)anthracen-9-yl]methyl] 2-methylbenzene-1,4-dicarboxylate;ethane has a molecular weight of 891.16 g/mol, XLogP of 15.83, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[10-(phenylmethoxymethyl)anthracen-9-yl]methyl] 2-methylbenzene-1,4-dicarboxylate;ethane is sourced from PubChem (CID 144515283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).