ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate;5-(4-pentylphenyl)benzene-1,3-diol

C42H52O8 — CID 160636627

IUPACethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate;5-(4-pentylphenyl)benzene-1,3-diol
SMILESCCCCCc1ccc(-c2cc(O)cc(O)c2)cc1.CCCCCc1ccc(-c2cc(OCC(=O)OCC)cc(OCC(=O)OCC)c2)cc1
InChIInChI=1S/C25H32O6.C17H20O2/c1-4-7-8-9-19-10-12-20(13-11-19)21-14-22(30-17-24(26)28-5-2)16-23(15-21)31-18-25(27)29-6-3;1-2-3-4-5-13-6-8-14(9-7-13)15-10-16(18)12-17(19)11-15/h10-16H,4-9,17-18H2,1-3H3;6-12,18-19H,2-5H2,1H3
InChIKeyRIPSPKFAQKSFPQ-UHFFFAOYSA-N
MW684.87 g/mol
LogP9.47
Rot. Bonds18

About ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate;5-(4-pentylphenyl)benzene-1,3-diol

ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate;5-(4-pentylphenyl)benzene-1,3-diol (PubChem CID 160636627) has the molecular formula C42H52O8 and a molecular weight of 684.87 g/mol. Its IUPAC name is ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate;5-(4-pentylphenyl)benzene-1,3-diol.

Molecular Properties

Compound Nameethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate;5-(4-pentylphenyl)benzene-1,3-diol
PubChem CID160636627
Molecular FormulaC42H52O8
Molecular Weight684.87 g/mol
Exact Mass684.37
IUPAC Nameethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate;5-(4-pentylphenyl)benzene-1,3-diol
SMILESCCCCCc1ccc(-c2cc(O)cc(O)c2)cc1.CCCCCc1ccc(-c2cc(OCC(=O)OCC)cc(OCC(=O)OCC)c2)cc1
InChIInChI=1S/C25H32O6.C17H20O2/c1-4-7-8-9-19-10-12-20(13-11-19)21-14-22(30-17-24(26)28-5-2)16-23(15-21)31-18-25(27)29-6-3;1-2-3-4-5-13-6-8-14(9-7-13)15-10-16(18)12-17(19)11-15/h10-16H,4-9,17-18H2,1-3H3;6-12,18-19H,2-5H2,1H3
InChIKeyRIPSPKFAQKSFPQ-UHFFFAOYSA-N
XLogP9.47
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate;5-(4-pentylphenyl)benzene-1,3-diol with MolForge

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Related Compounds

ethane;ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate
CID 144648402
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethane;3-[2-(2-hydroxyethoxy)ethoxy]-5-(4-pentylphenyl)phenol
CID 144648391
ethyl 2-(3-hydroxy-5-methylphenoxy)acetate
CID 90066634
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
2-(4-nonylphenoxy)acetamide
CID 54388059
ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-6-methyl-5-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 144648395
ethyl 2-methyl-4-(4-octylphenyl)benzoate
CID 25259037
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245895
(2-ethoxy-2-oxoethyl) 4-butylbenzoate
CID 174942004
[3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 134245993
ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate
CID 101062327

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate;5-(4-pentylphenyl)benzene-1,3-diol?
The IUPAC name of ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate;5-(4-pentylphenyl)benzene-1,3-diol (CID 160636627) is ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate;5-(4-pentylphenyl)benzene-1,3-diol.
What is the SMILES notation for ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate;5-(4-pentylphenyl)benzene-1,3-diol?
The canonical SMILES for ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate;5-(4-pentylphenyl)benzene-1,3-diol is CCCCCc1ccc(-c2cc(O)cc(O)c2)cc1.CCCCCc1ccc(-c2cc(OCC(=O)OCC)cc(OCC(=O)OCC)c2)cc1.
What is the InChIKey of ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate;5-(4-pentylphenyl)benzene-1,3-diol?
The InChIKey is RIPSPKFAQKSFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6.C17H20O2/c1-4-7-8-9-19-10-12-20(13-11-19)21-14-22(30-17-24(26)28-5-2)16-23(15-21)31-18-25(27)29-6-3;1-2-3-4-5-13-6-8-14(9-7-13)15-10-16(18)12-17(19)11-15/h10-16H,4-9,17-18H2,1-3H3;6-12,18-19H,2-5H2,1H3.
What are the key properties of ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate;5-(4-pentylphenyl)benzene-1,3-diol?
ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate;5-(4-pentylphenyl)benzene-1,3-diol has a molecular weight of 684.87 g/mol, XLogP of 9.47, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate;5-(4-pentylphenyl)benzene-1,3-diol is sourced from PubChem (CID 160636627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).