[4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate

C33H32O8 — CID 59205641

IUPAC[4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate
SMILESCOCc1ccc(OC(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)Oc4ccc(COC)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H32O8/c1-33(2,25-9-17-29(18-10-25)40-31(34)38-27-13-5-23(6-14-27)21-36-3)26-11-19-30(20-12-26)41-32(35)39-28-15-7-24(8-16-28)22-37-4/h5-20H,21-22H2,1-4H3
InChIKeyUMPWCXLFYCAEEW-UHFFFAOYSA-N
MW556.61 g/mol
LogP7.46
Rot. Bonds10

About [4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate

[4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate (PubChem CID 59205641) has the molecular formula C33H32O8 and a molecular weight of 556.61 g/mol. Its IUPAC name is [4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate.

Molecular Properties

Compound Name[4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate
PubChem CID59205641
Molecular FormulaC33H32O8
Molecular Weight556.61 g/mol
Exact Mass556.21
IUPAC Name[4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate
SMILESCOCc1ccc(OC(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)Oc4ccc(COC)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H32O8/c1-33(2,25-9-17-29(18-10-25)40-31(34)38-27-13-5-23(6-14-27)21-36-3)26-11-19-30(20-12-26)41-32(35)39-28-15-7-24(8-16-28)22-37-4/h5-20H,21-22H2,1-4H3
InChIKeyUMPWCXLFYCAEEW-UHFFFAOYSA-N
XLogP7.46
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
CID 58351625
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]methyl methyl carbonate;methane;[4-[2-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] phenyl carbonate
CID 158116002
[4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl] carbonate
CID 58260459
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] [4-[2-(4-trimethylsilyloxyphenyl)propan-2-yl]phenyl] carbonate
CID 170514831
[4-[2-[4-(4-ethyl-2-methoxyphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
CID 68637472
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
[3-(acetyloxymethyl)phenyl]methyl 2-[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl]acetate
CID 66804734
bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670
bis[4-(1-methoxy-2-phenylpropan-2-yl)phenyl] carbonate
CID 141468307
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
[4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine
CID 91256621
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate?
The IUPAC name of [4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate (CID 59205641) is [4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate.
What is the SMILES notation for [4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate?
The canonical SMILES for [4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate is COCc1ccc(OC(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)Oc4ccc(COC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate?
The InChIKey is UMPWCXLFYCAEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O8/c1-33(2,25-9-17-29(18-10-25)40-31(34)38-27-13-5-23(6-14-27)21-36-3)26-11-19-30(20-12-26)41-32(35)39-28-15-7-24(8-16-28)22-37-4/h5-20H,21-22H2,1-4H3.
What are the key properties of [4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate?
[4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate has a molecular weight of 556.61 g/mol, XLogP of 7.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate is sourced from PubChem (CID 59205641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).