2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-2-methyl-N-[3-(naphthalen-1-yldiazenyl)phenyl]propanamide

C42H39N3O5 — CID 15539623

IUPAC2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-2-methyl-N-[3-(naphthalen-1-yldiazenyl)phenyl]propanamide
SMILESCOc1ccc(C(OCC(C)(CO)C(=O)Nc2cccc(/N=N/c3cccc4ccccc34)c2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H39N3O5/c1-41(28-46,40(47)43-34-15-10-16-35(27-34)44-45-39-18-9-12-30-11-7-8-17-38(30)39)29-50-42(31-13-5-4-6-14-31,32-19-23-36(48-2)24-20-32)33-21-25-37(49-3)26-22-33/h4-27,46H,28-29H2,1-3H3,(H,43,47)/b45-44+
InChIKeyNTKPAKDNGBLBDC-JQOKOOLQSA-N
MW665.79 g/mol
LogP9.22
Rot. Bonds13

About 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-2-methyl-N-[3-(naphthalen-1-yldiazenyl)phenyl]propanamide

2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-2-methyl-N-[3-(naphthalen-1-yldiazenyl)phenyl]propanamide (PubChem CID 15539623) has the molecular formula C42H39N3O5 and a molecular weight of 665.79 g/mol. Its IUPAC name is 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-2-methyl-N-[3-(naphthalen-1-yldiazenyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-2-methyl-N-[3-(naphthalen-1-yldiazenyl)phenyl]propanamide
PubChem CID15539623
Molecular FormulaC42H39N3O5
Molecular Weight665.79 g/mol
Exact Mass665.29
IUPAC Name2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-2-methyl-N-[3-(naphthalen-1-yldiazenyl)phenyl]propanamide
SMILESCOc1ccc(C(OCC(C)(CO)C(=O)Nc2cccc(/N=N/c3cccc4ccccc34)c2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H39N3O5/c1-41(28-46,40(47)43-34-15-10-16-35(27-34)44-45-39-18-9-12-30-11-7-8-17-38(30)39)29-50-42(31-13-5-4-6-14-31,32-19-23-36(48-2)24-20-32)33-21-25-37(49-3)26-22-33/h4-27,46H,28-29H2,1-3H3,(H,43,47)/b45-44+
InChIKeyNTKPAKDNGBLBDC-JQOKOOLQSA-N
XLogP9.22
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-(hydroxymethyl)-2-methyl-N-[3-(naphthalen-1-yldiazenyl)phenyl]propanamide
CID 15539622
methyl (2S)-2-(hydroxymethyl)-2-methyl-3-trityloxypropanoate
CID 124849930
2-hydroxy-N-(3-methoxyphenyl)-2,2-diphenylacetamide
CID 828005
N-(3-acetamidophenyl)-2-(4-methoxyphenyl)-2-methylpropanamide
CID 110438763
methyl (2R)-2-(methoxymethyl)-2-methyl-3-trityloxypropanoate
CID 124849278
prop-2-enyl N-[2-(hydroxymethyl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11146361
N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dimethylheptan-3-yl]-4-methoxybenzamide
CID 134270879
[2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione
CID 159087065
3-(benzenesulfonyl)-2-(4-methoxyphenyl)-2-methyl-N-phenylpropanamide
CID 132558243
3-methoxy-N-phenyl-4-phenyldiazenylnaphthalene-2-carboxamide
CID 137389574
2-amino-N-(4-methoxyphenyl)-2-phenylpropanamide
CID 62487859
1-(3-methoxyphenyl)-3-[2-(4-methoxyphenyl)propan-2-yl]urea
CID 113216514

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-2-methyl-N-[3-(naphthalen-1-yldiazenyl)phenyl]propanamide?
The IUPAC name of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-2-methyl-N-[3-(naphthalen-1-yldiazenyl)phenyl]propanamide (CID 15539623) is 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-2-methyl-N-[3-(naphthalen-1-yldiazenyl)phenyl]propanamide.
What is the SMILES notation for 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-2-methyl-N-[3-(naphthalen-1-yldiazenyl)phenyl]propanamide?
The canonical SMILES for 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-2-methyl-N-[3-(naphthalen-1-yldiazenyl)phenyl]propanamide is COc1ccc(C(OCC(C)(CO)C(=O)Nc2cccc(/N=N/c3cccc4ccccc34)c2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-2-methyl-N-[3-(naphthalen-1-yldiazenyl)phenyl]propanamide?
The InChIKey is NTKPAKDNGBLBDC-JQOKOOLQSA-N. The full InChI is InChI=1S/C42H39N3O5/c1-41(28-46,40(47)43-34-15-10-16-35(27-34)44-45-39-18-9-12-30-11-7-8-17-38(30)39)29-50-42(31-13-5-4-6-14-31,32-19-23-36(48-2)24-20-32)33-21-25-37(49-3)26-22-33/h4-27,46H,28-29H2,1-3H3,(H,43,47)/b45-44+.
What are the key properties of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-2-methyl-N-[3-(naphthalen-1-yldiazenyl)phenyl]propanamide?
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-2-methyl-N-[3-(naphthalen-1-yldiazenyl)phenyl]propanamide has a molecular weight of 665.79 g/mol, XLogP of 9.22, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-2-methyl-N-[3-(naphthalen-1-yldiazenyl)phenyl]propanamide is sourced from PubChem (CID 15539623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).