2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]methyl]-N-methylcarbamate

C33H49NO8 — CID 155461217

IUPAC2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]methyl]-N-methylcarbamate
SMILESC=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)cc1OCN(C)C(=O)OCCOCCOCCOCCOC
InChIInChI=1S/C33H49NO8/c1-7-8-9-10-27-22-30(35)32(29-21-26(4)11-12-28(29)25(2)3)31(23-27)42-24-34(5)33(36)41-20-19-40-18-17-39-16-15-38-14-13-37-6/h11-12,21-23,35H,2,7-10,13-20,24H2,1,3-6H3
InChIKeyMWRSUVITGQSXDN-UHFFFAOYSA-N
MW587.75 g/mol
LogP6.23
Rot. Bonds21

About 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]methyl]-N-methylcarbamate

2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]methyl]-N-methylcarbamate (PubChem CID 155461217) has the molecular formula C33H49NO8 and a molecular weight of 587.75 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]methyl]-N-methylcarbamate
PubChem CID155461217
Molecular FormulaC33H49NO8
Molecular Weight587.75 g/mol
Exact Mass587.35
IUPAC Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]methyl]-N-methylcarbamate
SMILESC=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)cc1OCN(C)C(=O)OCCOCCOCCOCCOC
InChIInChI=1S/C33H49NO8/c1-7-8-9-10-27-22-30(35)32(29-21-26(4)11-12-28(29)25(2)3)31(23-27)42-24-34(5)33(36)41-20-19-40-18-17-39-16-15-38-14-13-37-6/h11-12,21-23,35H,2,7-10,13-20,24H2,1,3-6H3
InChIKeyMWRSUVITGQSXDN-UHFFFAOYSA-N
XLogP6.23
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.75
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
CID 155570327
ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate
CID 155575838
1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
CID 164848716
2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-propylbenzene-1,3-diol
CID 59444390
methyl N-[[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylphenyl]methyl]-N-ethylcarbamate
CID 156715952
2-methoxyethyl N-[(3-hydroxy-4-methyl-5-pentyl-2-phenylphenoxy)methyl]-N-methylcarbamate
CID 164930047
3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol
CID 155575872
4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
CID 171933983
4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
CID 155576082
2-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylphenyl]sulfonylacetamide
CID 175870750
sodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate
CID 155576039
methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461256

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]methyl]-N-methylcarbamate?
The IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]methyl]-N-methylcarbamate (CID 155461217) is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]methyl]-N-methylcarbamate.
What is the SMILES notation for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]methyl]-N-methylcarbamate?
The canonical SMILES for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]methyl]-N-methylcarbamate is C=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)cc1OCN(C)C(=O)OCCOCCOCCOCCOC.
What is the InChIKey of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]methyl]-N-methylcarbamate?
The InChIKey is MWRSUVITGQSXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO8/c1-7-8-9-10-27-22-30(35)32(29-21-26(4)11-12-28(29)25(2)3)31(23-27)42-24-34(5)33(36)41-20-19-40-18-17-39-16-15-38-14-13-37-6/h11-12,21-23,35H,2,7-10,13-20,24H2,1,3-6H3.
What are the key properties of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]methyl]-N-methylcarbamate?
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]methyl]-N-methylcarbamate has a molecular weight of 587.75 g/mol, XLogP of 6.23, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]methyl]-N-methylcarbamate is sourced from PubChem (CID 155461217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).