bis[4-[2-(2-methyl-1-phenylpropoxy)ethyl]phenyl] carbonate

C37H42O5 — CID 141386007

IUPACbis[4-[2-(2-methyl-1-phenylpropoxy)ethyl]phenyl] carbonate
SMILESCC(C)C(OCCc1ccc(OC(=O)Oc2ccc(CCOC(c3ccccc3)C(C)C)cc2)cc1)c1ccccc1
InChIInChI=1S/C37H42O5/c1-27(2)35(31-11-7-5-8-12-31)39-25-23-29-15-19-33(20-16-29)41-37(38)42-34-21-17-30(18-22-34)24-26-40-36(28(3)4)32-13-9-6-10-14-32/h5-22,27-28,35-36H,23-26H2,1-4H3
InChIKeyLTWNCQZIJLGNHJ-UHFFFAOYSA-N
MW566.74 g/mol
LogP9.18
Rot. Bonds14

About bis[4-[2-(2-methyl-1-phenylpropoxy)ethyl]phenyl] carbonate

bis[4-[2-(2-methyl-1-phenylpropoxy)ethyl]phenyl] carbonate (PubChem CID 141386007) has the molecular formula C37H42O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is bis[4-[2-(2-methyl-1-phenylpropoxy)ethyl]phenyl] carbonate.

Molecular Properties

Compound Namebis[4-[2-(2-methyl-1-phenylpropoxy)ethyl]phenyl] carbonate
PubChem CID141386007
Molecular FormulaC37H42O5
Molecular Weight566.74 g/mol
Exact Mass566.30
IUPAC Namebis[4-[2-(2-methyl-1-phenylpropoxy)ethyl]phenyl] carbonate
SMILESCC(C)C(OCCc1ccc(OC(=O)Oc2ccc(CCOC(c3ccccc3)C(C)C)cc2)cc1)c1ccccc1
InChIInChI=1S/C37H42O5/c1-27(2)35(31-11-7-5-8-12-31)39-25-23-29-15-19-33(20-16-29)41-37(38)42-34-21-17-30(18-22-34)24-26-40-36(28(3)4)32-13-9-6-10-14-32/h5-22,27-28,35-36H,23-26H2,1-4H3
InChIKeyLTWNCQZIJLGNHJ-UHFFFAOYSA-N
XLogP9.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate
CID 141396045
bis[4-[(2R)-2-phenylpropyl]phenyl] carbonate
CID 166745079
2-[(1R)-2-methyl-1-phenylpropoxy]ethanamine
CID 124500369
2-[2-(2-methyl-1-phenylpropoxy)ethoxy]ethanol
CID 70556867
(4-ethylphenyl) (4-phenylphenyl) carbonate
CID 118690250
3-(2-phenylethoxy)butanoic acid
CID 43536152
2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid
CID 122422891
bis[4-[2-(2-ethoxyethoxy)propyl]phenyl] carbonate
CID 90300556
bis(4-ethylphenyl) carbonate;carbonic acid
CID 159757999
diphenyl carbonate;ethoxyethane
CID 67230205
(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278
(4-phenylphenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 19221602

Frequently Asked Questions

What is the IUPAC name of bis[4-[2-(2-methyl-1-phenylpropoxy)ethyl]phenyl] carbonate?
The IUPAC name of bis[4-[2-(2-methyl-1-phenylpropoxy)ethyl]phenyl] carbonate (CID 141386007) is bis[4-[2-(2-methyl-1-phenylpropoxy)ethyl]phenyl] carbonate.
What is the SMILES notation for bis[4-[2-(2-methyl-1-phenylpropoxy)ethyl]phenyl] carbonate?
The canonical SMILES for bis[4-[2-(2-methyl-1-phenylpropoxy)ethyl]phenyl] carbonate is CC(C)C(OCCc1ccc(OC(=O)Oc2ccc(CCOC(c3ccccc3)C(C)C)cc2)cc1)c1ccccc1.
What is the InChIKey of bis[4-[2-(2-methyl-1-phenylpropoxy)ethyl]phenyl] carbonate?
The InChIKey is LTWNCQZIJLGNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42O5/c1-27(2)35(31-11-7-5-8-12-31)39-25-23-29-15-19-33(20-16-29)41-37(38)42-34-21-17-30(18-22-34)24-26-40-36(28(3)4)32-13-9-6-10-14-32/h5-22,27-28,35-36H,23-26H2,1-4H3.
What are the key properties of bis[4-[2-(2-methyl-1-phenylpropoxy)ethyl]phenyl] carbonate?
bis[4-[2-(2-methyl-1-phenylpropoxy)ethyl]phenyl] carbonate has a molecular weight of 566.74 g/mol, XLogP of 9.18, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[2-(2-methyl-1-phenylpropoxy)ethyl]phenyl] carbonate is sourced from PubChem (CID 141386007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).