bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate

C48H44O12 — CID 167602955

IUPACbis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate
SMILESO=C(OCCOc1ccccc1)c1cccc(C(=O)OCCOc2ccccc2)c1.O=C(OCCOc1ccccc1)c1ccccc1C(=O)OCCOc1ccccc1
InChIInChI=1S/2C24H22O6/c25-23(29-16-14-27-21-10-3-1-4-11-21)19-8-7-9-20(18-19)24(26)30-17-15-28-22-12-5-2-6-13-22;25-23(29-17-15-27-19-9-3-1-4-10-19)21-13-7-8-14-22(21)24(26)30-18-16-28-20-11-5-2-6-12-20/h1-13,18H,14-17H2;1-14H,15-18H2
InChIKeyJZFZUHFVXJMZOU-UHFFFAOYSA-N
MW812.87 g/mol
LogP8.32
Rot. Bonds20

About bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate

bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate (PubChem CID 167602955) has the molecular formula C48H44O12 and a molecular weight of 812.87 g/mol. Its IUPAC name is bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate
PubChem CID167602955
Molecular FormulaC48H44O12
Molecular Weight812.87 g/mol
Exact Mass812.28
IUPAC Namebis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate
SMILESO=C(OCCOc1ccccc1)c1cccc(C(=O)OCCOc2ccccc2)c1.O=C(OCCOc1ccccc1)c1ccccc1C(=O)OCCOc1ccccc1
InChIInChI=1S/2C24H22O6/c25-23(29-16-14-27-21-10-3-1-4-11-21)19-8-7-9-20(18-19)24(26)30-17-15-28-22-12-5-2-6-13-22;25-23(29-17-15-27-19-9-3-1-4-10-19)21-13-7-8-14-22(21)24(26)30-18-16-28-20-11-5-2-6-12-20/h1-13,18H,14-17H2;1-14H,15-18H2
InChIKeyJZFZUHFVXJMZOU-UHFFFAOYSA-N
XLogP8.32
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.87
LogP ≤ 58.32
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

2-phenoxyethyl 3-sulfanylbenzoate
CID 107018511
[3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate
CID 17161865
2-phenoxyethyl 2-benzoyloxybenzoate
CID 17138536
2-phenoxyethyl 2-[3-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17138631
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17161912
[3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate
CID 17161462
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate
CID 17151501
2-benzoyloxyethyl 2-benzoylbenzoate
CID 2456527
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17151563
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856

Frequently Asked Questions

What is the IUPAC name of bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate (CID 167602955) is bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate is O=C(OCCOc1ccccc1)c1cccc(C(=O)OCCOc2ccccc2)c1.O=C(OCCOc1ccccc1)c1ccccc1C(=O)OCCOc1ccccc1.
What is the InChIKey of bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate?
The InChIKey is JZFZUHFVXJMZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22O6/c25-23(29-16-14-27-21-10-3-1-4-11-21)19-8-7-9-20(18-19)24(26)30-17-15-28-22-12-5-2-6-13-22;25-23(29-17-15-27-19-9-3-1-4-10-19)21-13-7-8-14-22(21)24(26)30-18-16-28-20-11-5-2-6-12-20/h1-13,18H,14-17H2;1-14H,15-18H2.
What are the key properties of bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate?
bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate has a molecular weight of 812.87 g/mol, XLogP of 8.32, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 167602955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).