ethane;methyl 2-[4-[4-[[4-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-methylphenoxy]methoxy]-3-methylphenoxy]-3,5-dimethylphenyl]acetate

C49H80O7 — CID 143592647

IUPACethane;methyl 2-[4-[4-[[4-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-methylphenoxy]methoxy]-3-methylphenoxy]-3,5-dimethylphenyl]acetate
SMILESCC.CC.CC.CC.CC.CC.CC.COC(=O)Cc1cc(C)c(Oc2ccc(OCOc3ccc(Oc4c(C)cc(CO)cc4C)cc3C)c(C)c2)c(C)c1
InChIInChI=1S/C35H38O7.7C2H6/c1-21-16-29(41-34-23(3)12-27(13-24(34)4)18-33(37)38-7)8-10-31(21)39-20-40-32-11-9-30(17-22(32)2)42-35-25(5)14-28(19-36)15-26(35)6;7*1-2/h8-17,36H,18-20H2,1-7H3;7*1-2H3
InChIKeyIWOFLFNDKXCCRQ-UHFFFAOYSA-N
MW781.17 g/mol
LogP14.93
Rot. Bonds11

About ethane;methyl 2-[4-[4-[[4-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-methylphenoxy]methoxy]-3-methylphenoxy]-3,5-dimethylphenyl]acetate

ethane;methyl 2-[4-[4-[[4-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-methylphenoxy]methoxy]-3-methylphenoxy]-3,5-dimethylphenyl]acetate (PubChem CID 143592647) has the molecular formula C49H80O7 and a molecular weight of 781.17 g/mol. Its IUPAC name is ethane;methyl 2-[4-[4-[[4-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-methylphenoxy]methoxy]-3-methylphenoxy]-3,5-dimethylphenyl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[4-[4-[[4-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-methylphenoxy]methoxy]-3-methylphenoxy]-3,5-dimethylphenyl]acetate
PubChem CID143592647
Molecular FormulaC49H80O7
Molecular Weight781.17 g/mol
Exact Mass780.59
IUPAC Nameethane;methyl 2-[4-[4-[[4-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-methylphenoxy]methoxy]-3-methylphenoxy]-3,5-dimethylphenyl]acetate
SMILESCC.CC.CC.CC.CC.CC.CC.COC(=O)Cc1cc(C)c(Oc2ccc(OCOc3ccc(Oc4c(C)cc(CO)cc4C)cc3C)c(C)c2)c(C)c1
InChIInChI=1S/C35H38O7.7C2H6/c1-21-16-29(41-34-23(3)12-27(13-24(34)4)18-33(37)38-7)8-10-31(21)39-20-40-32-11-9-30(17-22(32)2)42-35-25(5)14-28(19-36)15-26(35)6;7*1-2/h8-17,36H,18-20H2,1-7H3;7*1-2H3
InChIKeyIWOFLFNDKXCCRQ-UHFFFAOYSA-N
XLogP14.93
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.17
LogP ≤ 514.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;methyl 2-[4-[4-[[4-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-methylphenoxy]methoxy]-3-methylphenoxy]-3,5-dimethylphenyl]acetate with MolForge

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Related Compounds

methyl 2-[3-ethyl-4-(4-methoxyphenoxy)-5-methylphenyl]acetate
CID 144504941
2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate
CID 159371031
ethane;methyl 3-[4-(3-formyl-4-methoxyphenoxy)-3,5-dimethylphenyl]propanoate
CID 144504699
ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid
CID 143661194
ethane;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetamide
CID 144504805
methyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]acetate
CID 69115224
ethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide
CID 144504775
methyl 2-[3-iodo-4-[4-(methoxymethoxy)phenoxy]phenyl]acetate
CID 11568117
[4-[(4-methoxyphenoxy)methoxy]-3-methylphenyl] 4-methoxybenzoate
CID 89477375
methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate
CID 69260442
[4-(2-methoxy-2-oxoethyl)-2-methylphenyl]iodanium
CID 142822061
ethyl 2-(4-butoxy-3-methylphenyl)acetate
CID 154174708

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-[4-[[4-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-methylphenoxy]methoxy]-3-methylphenoxy]-3,5-dimethylphenyl]acetate?
The IUPAC name of ethane;methyl 2-[4-[4-[[4-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-methylphenoxy]methoxy]-3-methylphenoxy]-3,5-dimethylphenyl]acetate (CID 143592647) is ethane;methyl 2-[4-[4-[[4-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-methylphenoxy]methoxy]-3-methylphenoxy]-3,5-dimethylphenyl]acetate.
What is the SMILES notation for ethane;methyl 2-[4-[4-[[4-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-methylphenoxy]methoxy]-3-methylphenoxy]-3,5-dimethylphenyl]acetate?
The canonical SMILES for ethane;methyl 2-[4-[4-[[4-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-methylphenoxy]methoxy]-3-methylphenoxy]-3,5-dimethylphenyl]acetate is CC.CC.CC.CC.CC.CC.CC.COC(=O)Cc1cc(C)c(Oc2ccc(OCOc3ccc(Oc4c(C)cc(CO)cc4C)cc3C)c(C)c2)c(C)c1.
What is the InChIKey of ethane;methyl 2-[4-[4-[[4-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-methylphenoxy]methoxy]-3-methylphenoxy]-3,5-dimethylphenyl]acetate?
The InChIKey is IWOFLFNDKXCCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O7.7C2H6/c1-21-16-29(41-34-23(3)12-27(13-24(34)4)18-33(37)38-7)8-10-31(21)39-20-40-32-11-9-30(17-22(32)2)42-35-25(5)14-28(19-36)15-26(35)6;7*1-2/h8-17,36H,18-20H2,1-7H3;7*1-2H3.
What are the key properties of ethane;methyl 2-[4-[4-[[4-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-methylphenoxy]methoxy]-3-methylphenoxy]-3,5-dimethylphenyl]acetate?
ethane;methyl 2-[4-[4-[[4-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-methylphenoxy]methoxy]-3-methylphenoxy]-3,5-dimethylphenyl]acetate has a molecular weight of 781.17 g/mol, XLogP of 14.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[4-[4-[[4-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-methylphenoxy]methoxy]-3-methylphenoxy]-3,5-dimethylphenyl]acetate is sourced from PubChem (CID 143592647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).