methyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate

C31H39NO4 — CID 155461308

IUPACmethyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate
SMILESCCCCCCC(C)(C)c1cc(O)c(-c2cccc(C)c2)c(OCN(C(=O)OC)c2ccccc2)c1
InChIInChI=1S/C31H39NO4/c1-6-7-8-12-18-31(3,4)25-20-27(33)29(24-15-13-14-23(2)19-24)28(21-25)36-22-32(30(34)35-5)26-16-10-9-11-17-26/h9-11,13-17,19-21,33H,6-8,12,18,22H2,1-5H3
InChIKeyPLQFOAHXPLGSEH-UHFFFAOYSA-N
MW489.66 g/mol
LogP8.22
Rot. Bonds11

About methyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate

methyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate (PubChem CID 155461308) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is methyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate.

Molecular Properties

Compound Namemethyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate
PubChem CID155461308
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Namemethyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate
SMILESCCCCCCC(C)(C)c1cc(O)c(-c2cccc(C)c2)c(OCN(C(=O)OC)c2ccccc2)c1
InChIInChI=1S/C31H39NO4/c1-6-7-8-12-18-31(3,4)25-20-27(33)29(24-15-13-14-23(2)19-24)28(21-25)36-22-32(30(34)35-5)26-16-10-9-11-17-26/h9-11,13-17,19-21,33H,6-8,12,18,22H2,1-5H3
InChIKeyPLQFOAHXPLGSEH-UHFFFAOYSA-N
XLogP8.22
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[methoxy(methyl)phosphanyl]oxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenol
CID 155575581
1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene
CID 155461306
3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol
CID 155575872
2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol
CID 159353150
4-hydroxy-6-(2-methyloctan-2-yl)-3-phenyl-1H-pyridin-2-one
CID 54749317
methyl 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate
CID 10597702
ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate
CID 155461471
2-methoxyethyl N-[(3-hydroxy-4-methyl-5-pentyl-2-phenylphenoxy)methyl]-N-methylcarbamate
CID 164930047
2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
CID 170928722
methyl 2-methyl-2-(3-methylanilino)octanoate
CID 63524625
[1-[5-hydroxy-2-methyl-6-(3-methylphenyl)-3-pentylphenoxy]-3-oxo-1-phenylbutyl] formate
CID 155459208
(3-methylphenyl)methyl 2-hydroxy-5-(2-methylheptan-2-yl)benzoate
CID 91506796

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate?
The IUPAC name of methyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate (CID 155461308) is methyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate.
What is the SMILES notation for methyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate?
The canonical SMILES for methyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate is CCCCCCC(C)(C)c1cc(O)c(-c2cccc(C)c2)c(OCN(C(=O)OC)c2ccccc2)c1.
What is the InChIKey of methyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate?
The InChIKey is PLQFOAHXPLGSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO4/c1-6-7-8-12-18-31(3,4)25-20-27(33)29(24-15-13-14-23(2)19-24)28(21-25)36-22-32(30(34)35-5)26-16-10-9-11-17-26/h9-11,13-17,19-21,33H,6-8,12,18,22H2,1-5H3.
What are the key properties of methyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate?
methyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate has a molecular weight of 489.66 g/mol, XLogP of 8.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate is sourced from PubChem (CID 155461308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).