bis(4,4-diphenoxybutyl) carbonate

C33H34O7 — CID 175004046

IUPACbis(4,4-diphenoxybutyl) carbonate
SMILESO=C(OCCCC(Oc1ccccc1)Oc1ccccc1)OCCCC(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C33H34O7/c34-33(35-25-13-23-31(37-27-15-5-1-6-16-27)38-28-17-7-2-8-18-28)36-26-14-24-32(39-29-19-9-3-10-20-29)40-30-21-11-4-12-22-30/h1-12,15-22,31-32H,13-14,23-26H2
InChIKeyBXEPUDLEQDFSOH-UHFFFAOYSA-N
MW542.63 g/mol
LogP7.67
Rot. Bonds16

About bis(4,4-diphenoxybutyl) carbonate

bis(4,4-diphenoxybutyl) carbonate (PubChem CID 175004046) has the molecular formula C33H34O7 and a molecular weight of 542.63 g/mol. Its IUPAC name is bis(4,4-diphenoxybutyl) carbonate.

Molecular Properties

Compound Namebis(4,4-diphenoxybutyl) carbonate
PubChem CID175004046
Molecular FormulaC33H34O7
Molecular Weight542.63 g/mol
Exact Mass542.23
IUPAC Namebis(4,4-diphenoxybutyl) carbonate
SMILESO=C(OCCCC(Oc1ccccc1)Oc1ccccc1)OCCCC(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C33H34O7/c34-33(35-25-13-23-31(37-27-15-5-1-6-16-27)38-28-17-7-2-8-18-28)36-26-14-24-32(39-29-19-9-3-10-20-29)40-30-21-11-4-12-22-30/h1-12,15-22,31-32H,13-14,23-26H2
InChIKeyBXEPUDLEQDFSOH-UHFFFAOYSA-N
XLogP7.67
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate
CID 58999269
bis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate
CID 67183181
2-(9,9-diphenoxynonyl)phenol
CID 66866947
1-[3-(1-phenoxypentoxy)phenyl]-1-sulfanylurea
CID 91085623
2-iodoethyl 2-phenoxypropanoate
CID 21411128
1,3-diethoxypropane;1-phenoxybutoxybenzene
CID 175552729
ethyl 3-(4-phenoxyphenoxy)propyl carbonate
CID 10358376
1-(1-phenoxynonoxy)ethanol
CID 70629643
bis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate
CID 67200284
2-aminoethyl 2-phenoxypropanoate;hydrochloride
CID 174429606
2-(3,3-diphenoxypropyl)phenol
CID 66865819
2-methylidene-4,4-diphenoxybutanoic acid
CID 90113490

Frequently Asked Questions

What is the IUPAC name of bis(4,4-diphenoxybutyl) carbonate?
The IUPAC name of bis(4,4-diphenoxybutyl) carbonate (CID 175004046) is bis(4,4-diphenoxybutyl) carbonate.
What is the SMILES notation for bis(4,4-diphenoxybutyl) carbonate?
The canonical SMILES for bis(4,4-diphenoxybutyl) carbonate is O=C(OCCCC(Oc1ccccc1)Oc1ccccc1)OCCCC(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of bis(4,4-diphenoxybutyl) carbonate?
The InChIKey is BXEPUDLEQDFSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O7/c34-33(35-25-13-23-31(37-27-15-5-1-6-16-27)38-28-17-7-2-8-18-28)36-26-14-24-32(39-29-19-9-3-10-20-29)40-30-21-11-4-12-22-30/h1-12,15-22,31-32H,13-14,23-26H2.
What are the key properties of bis(4,4-diphenoxybutyl) carbonate?
bis(4,4-diphenoxybutyl) carbonate has a molecular weight of 542.63 g/mol, XLogP of 7.67, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4-diphenoxybutyl) carbonate is sourced from PubChem (CID 175004046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).