[4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate

C53H74O5 — CID 145349287

IUPAC[4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate
SMILESCCOC(C)Oc1ccc(C(CC(C)(C)C)C(C)C(C)(C)CC(c2ccc(OC(=O)c3ccccc3)cc2)C(C)C(C)(C)CC(c2ccc(O)cc2)C(C)(C)C)cc1
InChIInChI=1S/C53H74O5/c1-15-56-38(4)57-44-29-23-39(24-30-44)46(33-50(5,6)7)36(2)52(11,12)34-47(40-25-31-45(32-26-40)58-49(55)42-19-17-16-18-20-42)37(3)53(13,14)35-48(51(8,9)10)41-21-27-43(54)28-22-41/h16-32,36-38,46-48,54H,15,33-35H2,1-14H3
InChIKeyVXFALIKGEFXTRW-UHFFFAOYSA-N
MW791.17 g/mol
LogP14.61
Rot. Bonds18

About [4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate

[4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate (PubChem CID 145349287) has the molecular formula C53H74O5 and a molecular weight of 791.17 g/mol. Its IUPAC name is [4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate
PubChem CID145349287
Molecular FormulaC53H74O5
Molecular Weight791.17 g/mol
Exact Mass790.55
IUPAC Name[4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate
SMILESCCOC(C)Oc1ccc(C(CC(C)(C)C)C(C)C(C)(C)CC(c2ccc(OC(=O)c3ccccc3)cc2)C(C)C(C)(C)CC(c2ccc(O)cc2)C(C)(C)C)cc1
InChIInChI=1S/C53H74O5/c1-15-56-38(4)57-44-29-23-39(24-30-44)46(33-50(5,6)7)36(2)52(11,12)34-47(40-25-31-45(32-26-40)58-49(55)42-19-17-16-18-20-42)37(3)53(13,14)35-48(51(8,9)10)41-21-27-43(54)28-22-41/h16-32,36-38,46-48,54H,15,33-35H2,1-14H3
InChIKeyVXFALIKGEFXTRW-UHFFFAOYSA-N
XLogP14.61
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.17
LogP ≤ 514.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate with MolForge

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Related Compounds

1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
CID 91394144
ethane;1-ethoxyethoxybenzene;phenol;propane
CID 162122955
methyl 2-(1-ethoxyethoxy)-5-(2,5,5-trimethylhexan-3-yl)benzoate
CID 143762717
[4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate
CID 89023639
methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717
benzene;ethane;1-ethoxyethoxybenzene;1-ethoxy-1-methoxyethane;1-methoxyethoxybenzene;phenol;propane
CID 163693929
1-(1-ethoxyethoxy)-4-(2,2,5-trimethylheptan-3-yl)benzene
CID 123183893
1-(1-phenylethoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 91223677
4-[[4-(1-ethoxyethoxy)phenyl]methyl]phenol
CID 23546598
tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
CID 22088342
4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid
CID 177097774
2-[3-[4-(1-ethoxyethoxy)phenyl]-1-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile
CID 20725431

Frequently Asked Questions

What is the IUPAC name of [4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate?
The IUPAC name of [4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate (CID 145349287) is [4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate.
What is the SMILES notation for [4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate?
The canonical SMILES for [4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate is CCOC(C)Oc1ccc(C(CC(C)(C)C)C(C)C(C)(C)CC(c2ccc(OC(=O)c3ccccc3)cc2)C(C)C(C)(C)CC(c2ccc(O)cc2)C(C)(C)C)cc1.
What is the InChIKey of [4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate?
The InChIKey is VXFALIKGEFXTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H74O5/c1-15-56-38(4)57-44-29-23-39(24-30-44)46(33-50(5,6)7)36(2)52(11,12)34-47(40-25-31-45(32-26-40)58-49(55)42-19-17-16-18-20-42)37(3)53(13,14)35-48(51(8,9)10)41-21-27-43(54)28-22-41/h16-32,36-38,46-48,54H,15,33-35H2,1-14H3.
What are the key properties of [4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate?
[4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate has a molecular weight of 791.17 g/mol, XLogP of 14.61, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate is sourced from PubChem (CID 145349287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).