triethyl 1-hydroxy-2-[4-(4-phenoxyphenoxy)butoxy]ethane-1,1,2-tricarboxylate

C27H34O10 — CID 139655757

IUPACtriethyl 1-hydroxy-2-[4-(4-phenoxyphenoxy)butoxy]ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(OCCCCOc1ccc(Oc2ccccc2)cc1)C(O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C27H34O10/c1-4-32-24(28)23(27(31,25(29)33-5-2)26(30)34-6-3)36-19-11-10-18-35-20-14-16-22(17-15-20)37-21-12-8-7-9-13-21/h7-9,12-17,23,31H,4-6,10-11,18-19H2,1-3H3
InChIKeySYIAUCLEXCYFBC-UHFFFAOYSA-N
MW518.56 g/mol
LogP3.44
Rot. Bonds16

About triethyl 1-hydroxy-2-[4-(4-phenoxyphenoxy)butoxy]ethane-1,1,2-tricarboxylate

triethyl 1-hydroxy-2-[4-(4-phenoxyphenoxy)butoxy]ethane-1,1,2-tricarboxylate (PubChem CID 139655757) has the molecular formula C27H34O10 and a molecular weight of 518.56 g/mol. Its IUPAC name is triethyl 1-hydroxy-2-[4-(4-phenoxyphenoxy)butoxy]ethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-hydroxy-2-[4-(4-phenoxyphenoxy)butoxy]ethane-1,1,2-tricarboxylate
PubChem CID139655757
Molecular FormulaC27H34O10
Molecular Weight518.56 g/mol
Exact Mass518.22
IUPAC Nametriethyl 1-hydroxy-2-[4-(4-phenoxyphenoxy)butoxy]ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(OCCCCOc1ccc(Oc2ccccc2)cc1)C(O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C27H34O10/c1-4-32-24(28)23(27(31,25(29)33-5-2)26(30)34-6-3)36-19-11-10-18-35-20-14-16-22(17-15-20)37-21-12-8-7-9-13-21/h7-9,12-17,23,31H,4-6,10-11,18-19H2,1-3H3
InChIKeySYIAUCLEXCYFBC-UHFFFAOYSA-N
XLogP3.44
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

triethyl 1-hydroxy-2-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate
CID 139655831
ethyl 3-(4-phenoxyphenoxy)propyl carbonate
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ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526
ethyl 2,2-difluoro-5-phenoxypentanoate
CID 163363293
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
acetic acid;butoxybenzene
CID 162338086
2-amino-2-methyl-6-(4-phenoxyphenoxy)hexanoic acid
CID 67648973
N-(4-pentoxyphenyl)-4-phenoxybenzamide
CID 5048433
(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 58822722
ethyl 2-fluoro-2-(4-phenoxyphenoxy)acetate
CID 79361865
ethene;nonoxybenzene;phenoxybenzene
CID 174749747
butyl 2,2-dimethyl-5-phenoxypentanoate
CID 163881826

Frequently Asked Questions

What is the IUPAC name of triethyl 1-hydroxy-2-[4-(4-phenoxyphenoxy)butoxy]ethane-1,1,2-tricarboxylate?
The IUPAC name of triethyl 1-hydroxy-2-[4-(4-phenoxyphenoxy)butoxy]ethane-1,1,2-tricarboxylate (CID 139655757) is triethyl 1-hydroxy-2-[4-(4-phenoxyphenoxy)butoxy]ethane-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl 1-hydroxy-2-[4-(4-phenoxyphenoxy)butoxy]ethane-1,1,2-tricarboxylate?
The canonical SMILES for triethyl 1-hydroxy-2-[4-(4-phenoxyphenoxy)butoxy]ethane-1,1,2-tricarboxylate is CCOC(=O)C(OCCCCOc1ccc(Oc2ccccc2)cc1)C(O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 1-hydroxy-2-[4-(4-phenoxyphenoxy)butoxy]ethane-1,1,2-tricarboxylate?
The InChIKey is SYIAUCLEXCYFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O10/c1-4-32-24(28)23(27(31,25(29)33-5-2)26(30)34-6-3)36-19-11-10-18-35-20-14-16-22(17-15-20)37-21-12-8-7-9-13-21/h7-9,12-17,23,31H,4-6,10-11,18-19H2,1-3H3.
What are the key properties of triethyl 1-hydroxy-2-[4-(4-phenoxyphenoxy)butoxy]ethane-1,1,2-tricarboxylate?
triethyl 1-hydroxy-2-[4-(4-phenoxyphenoxy)butoxy]ethane-1,1,2-tricarboxylate has a molecular weight of 518.56 g/mol, XLogP of 3.44, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1-hydroxy-2-[4-(4-phenoxyphenoxy)butoxy]ethane-1,1,2-tricarboxylate is sourced from PubChem (CID 139655757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).