tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate

C53H66O7 — CID 22088342

IUPACtert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
SMILESCCOC(C)Oc1ccc(C(CC(CC)c2ccc(OC(=O)OC(C)(C)C)cc2)CC(CC(CC(C)c2ccc(O)cc2)c2ccc(CC)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C53H66O7/c1-9-38-12-14-42(15-13-38)45(32-36(4)40-16-24-48(54)25-17-40)34-47(43-18-26-49(55)27-19-43)35-46(44-22-28-50(29-23-44)58-37(5)57-11-3)33-39(10-2)41-20-30-51(31-21-41)59-52(56)60-53(6,7)8/h12-31,36-37,39,45-47,54-55H,9-11,32-35H2,1-8H3
InChIKeyWTVBOVYYQVBUDU-UHFFFAOYSA-N
MW815.10 g/mol
LogP13.94
Rot. Bonds20

About tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate

tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate (PubChem CID 22088342) has the molecular formula C53H66O7 and a molecular weight of 815.10 g/mol. Its IUPAC name is tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
PubChem CID22088342
Molecular FormulaC53H66O7
Molecular Weight815.10 g/mol
Exact Mass814.48
IUPAC Nametert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
SMILESCCOC(C)Oc1ccc(C(CC(CC)c2ccc(OC(=O)OC(C)(C)C)cc2)CC(CC(CC(C)c2ccc(O)cc2)c2ccc(CC)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C53H66O7/c1-9-38-12-14-42(15-13-38)45(32-36(4)40-16-24-48(54)25-17-40)34-47(43-18-26-49(55)27-19-43)35-46(44-22-28-50(29-23-44)58-37(5)57-11-3)33-39(10-2)41-20-30-51(31-21-41)59-52(56)60-53(6,7)8/h12-31,36-37,39,45-47,54-55H,9-11,32-35H2,1-8H3
InChIKeyWTVBOVYYQVBUDU-UHFFFAOYSA-N
XLogP13.94
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.10
LogP ≤ 513.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate?
The IUPAC name of tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate (CID 22088342) is tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate?
The canonical SMILES for tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate is CCOC(C)Oc1ccc(C(CC(CC)c2ccc(OC(=O)OC(C)(C)C)cc2)CC(CC(CC(C)c2ccc(O)cc2)c2ccc(CC)cc2)c2ccc(O)cc2)cc1.
What is the InChIKey of tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate?
The InChIKey is WTVBOVYYQVBUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66O7/c1-9-38-12-14-42(15-13-38)45(32-36(4)40-16-24-48(54)25-17-40)34-47(43-18-26-49(55)27-19-43)35-46(44-22-28-50(29-23-44)58-37(5)57-11-3)33-39(10-2)41-20-30-51(31-21-41)59-52(56)60-53(6,7)8/h12-31,36-37,39,45-47,54-55H,9-11,32-35H2,1-8H3.
What are the key properties of tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate?
tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate has a molecular weight of 815.10 g/mol, XLogP of 13.94, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate is sourced from PubChem (CID 22088342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).