[3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate

C37H44O10 — CID 20607881

IUPAC[3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
SMILESCc1cc(OC(=O)c2ccc(OCCCOCC3(C)COC3)cc2)ccc1OC(=O)c1ccc(OCCCOCC2(C)COC2)cc1
InChIInChI=1S/C37H44O10/c1-27-20-32(46-34(38)28-6-10-30(11-7-28)44-18-4-16-40-21-36(2)23-42-24-36)14-15-33(27)47-35(39)29-8-12-31(13-9-29)45-19-5-17-41-22-37(3)25-43-26-37/h6-15,20H,4-5,16-19,21-26H2,1-3H3
InChIKeyDPTYXKLUWNNWGB-UHFFFAOYSA-N
MW648.75 g/mol
LogP6.08
Rot. Bonds18

About [3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate

[3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate (PubChem CID 20607881) has the molecular formula C37H44O10 and a molecular weight of 648.75 g/mol. Its IUPAC name is [3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate.

Molecular Properties

Compound Name[3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
PubChem CID20607881
Molecular FormulaC37H44O10
Molecular Weight648.75 g/mol
Exact Mass648.29
IUPAC Name[3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
SMILESCc1cc(OC(=O)c2ccc(OCCCOCC3(C)COC3)cc2)ccc1OC(=O)c1ccc(OCCCOCC2(C)COC2)cc1
InChIInChI=1S/C37H44O10/c1-27-20-32(46-34(38)28-6-10-30(11-7-28)44-18-4-16-40-21-36(2)23-42-24-36)14-15-33(27)47-35(39)29-8-12-31(13-9-29)45-19-5-17-41-22-37(3)25-43-26-37/h6-15,20H,4-5,16-19,21-26H2,1-3H3
InChIKeyDPTYXKLUWNNWGB-UHFFFAOYSA-N
XLogP6.08
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
CID 59767531
[3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
CID 129197744
[3-methyl-4-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 158486918
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59767563
[2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate
CID 58690064
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
CID 59767552
[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl] 2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 59762740
[4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59767559
[4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
CID 59767499
[9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate
CID 58586889
[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 59767593
4-O-[4-[2-(3-methyloxetan-3-yl)ethoxy]phenyl] 1-O-[4-[(3-methyloxetan-3-yl)methoxymethyl]phenyl] benzene-1,4-dicarboxylate
CID 58090260

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate?
The IUPAC name of [3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate (CID 20607881) is [3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate.
What is the SMILES notation for [3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate?
The canonical SMILES for [3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate is Cc1cc(OC(=O)c2ccc(OCCCOCC3(C)COC3)cc2)ccc1OC(=O)c1ccc(OCCCOCC2(C)COC2)cc1.
What is the InChIKey of [3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate?
The InChIKey is DPTYXKLUWNNWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O10/c1-27-20-32(46-34(38)28-6-10-30(11-7-28)44-18-4-16-40-21-36(2)23-42-24-36)14-15-33(27)47-35(39)29-8-12-31(13-9-29)45-19-5-17-41-22-37(3)25-43-26-37/h6-15,20H,4-5,16-19,21-26H2,1-3H3.
What are the key properties of [3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate?
[3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate has a molecular weight of 648.75 g/mol, XLogP of 6.08, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate is sourced from PubChem (CID 20607881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).