dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate

C26H30O12 — CID 57387038

IUPACdimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCCOCCOCCOc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(C(=O)OC)c1
InChIInChI=1S/C26H30O12/c1-31-23(27)17-11-18(24(28)32-2)14-21(13-17)37-9-7-35-5-6-36-8-10-38-22-15-19(25(29)33-3)12-20(16-22)26(30)34-4/h11-16H,5-10H2,1-4H3
InChIKeyLYJHMQZOTQVOBC-UHFFFAOYSA-N
MW534.51 g/mol
LogP2.32
Rot. Bonds15

About dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate

dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate (PubChem CID 57387038) has the molecular formula C26H30O12 and a molecular weight of 534.51 g/mol. Its IUPAC name is dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
PubChem CID57387038
Molecular FormulaC26H30O12
Molecular Weight534.51 g/mol
Exact Mass534.17
IUPAC Namedimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCCOCCOCCOc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(C(=O)OC)c1
InChIInChI=1S/C26H30O12/c1-31-23(27)17-11-18(24(28)32-2)14-21(13-17)37-9-7-35-5-6-36-8-10-38-22-15-19(25(29)33-3)12-20(16-22)26(30)34-4/h11-16H,5-10H2,1-4H3
InChIKeyLYJHMQZOTQVOBC-UHFFFAOYSA-N
XLogP2.32
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate
CID 170984662
dimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 122393646
1-[3-acetyl-5-[2-[2-[2-(3,5-diacetylphenoxy)ethoxy]ethoxy]ethoxy]phenyl]ethanone
CID 176917432
methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559
methyl 3,5-bis(2-chloroethoxy)benzoate
CID 100923076
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
dimethyl 5-[2-(2-chlorophenoxy)ethoxy]benzene-1,3-dicarboxylate
CID 17391117
dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate
CID 23245644
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
CID 8536461
methyl 3,5-bis(4-oxobutoxy)benzoate
CID 11209019

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate (CID 57387038) is dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OCCOCCOCCOc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate?
The InChIKey is LYJHMQZOTQVOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O12/c1-31-23(27)17-11-18(24(28)32-2)14-21(13-17)37-9-7-35-5-6-36-8-10-38-22-15-19(25(29)33-3)12-20(16-22)26(30)34-4/h11-16H,5-10H2,1-4H3.
What are the key properties of dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate?
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate has a molecular weight of 534.51 g/mol, XLogP of 2.32, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 57387038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).