bis[4-[1-(2-methyloxiran-2-yl)ethoxy]phenyl] benzene-1,4-dicarboxylate

C30H30O8 — CID 88937509

IUPACbis[4-[1-(2-methyloxiran-2-yl)ethoxy]phenyl] benzene-1,4-dicarboxylate
SMILESCC(Oc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OC(C)C4(C)CO4)cc3)cc2)cc1)C1(C)CO1
InChIInChI=1S/C30H30O8/c1-19(29(3)17-33-29)35-23-9-13-25(14-10-23)37-27(31)21-5-7-22(8-6-21)28(32)38-26-15-11-24(12-16-26)36-20(2)30(4)18-34-30/h5-16,19-20H,17-18H2,1-4H3
InChIKeyRZJHJCCCMZNICM-UHFFFAOYSA-N
MW518.56 g/mol
LogP5.24
Rot. Bonds10

About bis[4-[1-(2-methyloxiran-2-yl)ethoxy]phenyl] benzene-1,4-dicarboxylate

bis[4-[1-(2-methyloxiran-2-yl)ethoxy]phenyl] benzene-1,4-dicarboxylate (PubChem CID 88937509) has the molecular formula C30H30O8 and a molecular weight of 518.56 g/mol. Its IUPAC name is bis[4-[1-(2-methyloxiran-2-yl)ethoxy]phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-[1-(2-methyloxiran-2-yl)ethoxy]phenyl] benzene-1,4-dicarboxylate
PubChem CID88937509
Molecular FormulaC30H30O8
Molecular Weight518.56 g/mol
Exact Mass518.19
IUPAC Namebis[4-[1-(2-methyloxiran-2-yl)ethoxy]phenyl] benzene-1,4-dicarboxylate
SMILESCC(Oc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OC(C)C4(C)CO4)cc3)cc2)cc1)C1(C)CO1
InChIInChI=1S/C30H30O8/c1-19(29(3)17-33-29)35-23-9-13-25(14-10-23)37-27(31)21-5-7-22(8-6-21)28(32)38-26-15-11-24(12-16-26)36-20(2)30(4)18-34-30/h5-16,19-20H,17-18H2,1-4H3
InChIKeyRZJHJCCCMZNICM-UHFFFAOYSA-N
XLogP5.24
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[4-[4-[1-[1-(2-methyloxiran-2-yl)ethoxy]propoxy]benzoyl]oxyphenyl]benzoyl]oxy-1,2-diphenylethyl] 4-[4-(4-methoxybenzoyl)oxyphenyl]benzoate
CID 88894151
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
[3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate
CID 118041943
1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 142623829
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate
CID 102597311
(4-propan-2-yloxycarbonylphenyl) 4-ethoxybenzoate
CID 17160880
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
propan-2-yl 3-(4-propan-2-yloxybenzoyl)oxybenzoate
CID 17162418
(4-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523

Frequently Asked Questions

What is the IUPAC name of bis[4-[1-(2-methyloxiran-2-yl)ethoxy]phenyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[4-[1-(2-methyloxiran-2-yl)ethoxy]phenyl] benzene-1,4-dicarboxylate (CID 88937509) is bis[4-[1-(2-methyloxiran-2-yl)ethoxy]phenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[4-[1-(2-methyloxiran-2-yl)ethoxy]phenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[4-[1-(2-methyloxiran-2-yl)ethoxy]phenyl] benzene-1,4-dicarboxylate is CC(Oc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OC(C)C4(C)CO4)cc3)cc2)cc1)C1(C)CO1.
What is the InChIKey of bis[4-[1-(2-methyloxiran-2-yl)ethoxy]phenyl] benzene-1,4-dicarboxylate?
The InChIKey is RZJHJCCCMZNICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O8/c1-19(29(3)17-33-29)35-23-9-13-25(14-10-23)37-27(31)21-5-7-22(8-6-21)28(32)38-26-15-11-24(12-16-26)36-20(2)30(4)18-34-30/h5-16,19-20H,17-18H2,1-4H3.
What are the key properties of bis[4-[1-(2-methyloxiran-2-yl)ethoxy]phenyl] benzene-1,4-dicarboxylate?
bis[4-[1-(2-methyloxiran-2-yl)ethoxy]phenyl] benzene-1,4-dicarboxylate has a molecular weight of 518.56 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[1-(2-methyloxiran-2-yl)ethoxy]phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 88937509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).