N,N'-bis[2-hydroxy-2,2-bis(4-methoxyphenyl)-1-naphthalen-1-ylethyl]propanediamide

C55H50N2O8 — CID 23140891

IUPACN,N'-bis[2-hydroxy-2,2-bis(4-methoxyphenyl)-1-naphthalen-1-ylethyl]propanediamide
SMILESCOc1ccc(C(O)(c2ccc(OC)cc2)C(NC(=O)CC(=O)NC(c2cccc3ccccc23)C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C55H50N2O8/c1-62-42-27-19-38(20-28-42)54(60,39-21-29-43(63-2)30-22-39)52(48-17-9-13-36-11-5-7-15-46(36)48)56-50(58)35-51(59)57-53(49-18-10-14-37-12-6-8-16-47(37)49)55(61,40-23-31-44(64-3)32-24-40)41-25-33-45(65-4)34-26-41/h5-34,52-53,60-61H,35H2,1-4H3,(H,56,58)(H,57,59)
InChIKeyCUGCORALWXFTDO-UHFFFAOYSA-N
MW867.01 g/mol
LogP9.30
Rot. Bonds16

About N,N'-bis[2-hydroxy-2,2-bis(4-methoxyphenyl)-1-naphthalen-1-ylethyl]propanediamide

N,N'-bis[2-hydroxy-2,2-bis(4-methoxyphenyl)-1-naphthalen-1-ylethyl]propanediamide (PubChem CID 23140891) has the molecular formula C55H50N2O8 and a molecular weight of 867.01 g/mol. Its IUPAC name is N,N'-bis[2-hydroxy-2,2-bis(4-methoxyphenyl)-1-naphthalen-1-ylethyl]propanediamide.

Molecular Properties

Compound NameN,N'-bis[2-hydroxy-2,2-bis(4-methoxyphenyl)-1-naphthalen-1-ylethyl]propanediamide
PubChem CID23140891
Molecular FormulaC55H50N2O8
Molecular Weight867.01 g/mol
Exact Mass866.36
IUPAC NameN,N'-bis[2-hydroxy-2,2-bis(4-methoxyphenyl)-1-naphthalen-1-ylethyl]propanediamide
SMILESCOc1ccc(C(O)(c2ccc(OC)cc2)C(NC(=O)CC(=O)NC(c2cccc3ccccc23)C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C55H50N2O8/c1-62-42-27-19-38(20-28-42)54(60,39-21-29-43(63-2)30-22-39)52(48-17-9-13-36-11-5-7-15-46(36)48)56-50(58)35-51(59)57-53(49-18-10-14-37-12-6-8-16-47(37)49)55(61,40-23-31-44(64-3)32-24-40)41-25-33-45(65-4)34-26-41/h5-34,52-53,60-61H,35H2,1-4H3,(H,56,58)(H,57,59)
InChIKeyCUGCORALWXFTDO-UHFFFAOYSA-N
XLogP9.30
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.01
LogP ≤ 59.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(1R)-2-hydroxy-1-naphthalen-1-yl-2,2-diphenylethyl]propanediamide
CID 69009990
N,N'-bis[(1S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide
CID 87160958
N,N'-bis(2-hydroxy-1-naphthalen-1-yl-2,2-diphenylethyl)-2,2-dimethylpropanediamide
CID 23140906
1-N,1-N'-bis[(1S)-2-hydroxy-2,2-bis(3-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopentane-1,1-dicarboxamide
CID 87160916
2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]propanediamide
CID 66807835
N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide
CID 87160860
N,N'-bis[(1S)-2-hydroxy-3-(2-methylphenyl)-2-[(2-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide
CID 66807729
N,N'-bis[(1S)-2-hexyl-2-hydroxy-1-naphthalen-1-yloctyl]propanediamide
CID 67534057
N,N'-bis[(1S)-2-hydroxy-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide
CID 66807861
N'-[(1R)-2-hydroxy-2,2-bis(4-methoxyphenyl)-1-phenylethyl]oxamide
CID 141117187
N,N'-bis(2-hydroxy-2-methyl-1-naphthalen-1-ylpropyl)-2,2-dimethylpropanediamide
CID 23140848
[(1R)-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]azanium
CID 7315729

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-hydroxy-2,2-bis(4-methoxyphenyl)-1-naphthalen-1-ylethyl]propanediamide?
The IUPAC name of N,N'-bis[2-hydroxy-2,2-bis(4-methoxyphenyl)-1-naphthalen-1-ylethyl]propanediamide (CID 23140891) is N,N'-bis[2-hydroxy-2,2-bis(4-methoxyphenyl)-1-naphthalen-1-ylethyl]propanediamide.
What is the SMILES notation for N,N'-bis[2-hydroxy-2,2-bis(4-methoxyphenyl)-1-naphthalen-1-ylethyl]propanediamide?
The canonical SMILES for N,N'-bis[2-hydroxy-2,2-bis(4-methoxyphenyl)-1-naphthalen-1-ylethyl]propanediamide is COc1ccc(C(O)(c2ccc(OC)cc2)C(NC(=O)CC(=O)NC(c2cccc3ccccc23)C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of N,N'-bis[2-hydroxy-2,2-bis(4-methoxyphenyl)-1-naphthalen-1-ylethyl]propanediamide?
The InChIKey is CUGCORALWXFTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H50N2O8/c1-62-42-27-19-38(20-28-42)54(60,39-21-29-43(63-2)30-22-39)52(48-17-9-13-36-11-5-7-15-46(36)48)56-50(58)35-51(59)57-53(49-18-10-14-37-12-6-8-16-47(37)49)55(61,40-23-31-44(64-3)32-24-40)41-25-33-45(65-4)34-26-41/h5-34,52-53,60-61H,35H2,1-4H3,(H,56,58)(H,57,59).
What are the key properties of N,N'-bis[2-hydroxy-2,2-bis(4-methoxyphenyl)-1-naphthalen-1-ylethyl]propanediamide?
N,N'-bis[2-hydroxy-2,2-bis(4-methoxyphenyl)-1-naphthalen-1-ylethyl]propanediamide has a molecular weight of 867.01 g/mol, XLogP of 9.30, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-hydroxy-2,2-bis(4-methoxyphenyl)-1-naphthalen-1-ylethyl]propanediamide is sourced from PubChem (CID 23140891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).