dibenzyl 2-formamido-2-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]propanedioate

C46H41NO8 — CID 123674590

IUPACdibenzyl 2-formamido-2-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]propanedioate
SMILESO=CNC(Cc1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C46H41NO8/c48-34-47-46(44(49)54-32-38-22-12-4-13-23-38,45(50)55-33-39-24-14-5-15-25-39)28-40-26-41(51-29-35-16-6-1-7-17-35)43(53-31-37-20-10-3-11-21-37)42(27-40)52-30-36-18-8-2-9-19-36/h1-27,34H,28-33H2,(H,47,48)
InChIKeyUUWZHQZDQQUIFX-UHFFFAOYSA-N
MW735.83 g/mol
LogP7.94
Rot. Bonds19

About dibenzyl 2-formamido-2-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]propanedioate

dibenzyl 2-formamido-2-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]propanedioate (PubChem CID 123674590) has the molecular formula C46H41NO8 and a molecular weight of 735.83 g/mol. Its IUPAC name is dibenzyl 2-formamido-2-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-formamido-2-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]propanedioate
PubChem CID123674590
Molecular FormulaC46H41NO8
Molecular Weight735.83 g/mol
Exact Mass735.28
IUPAC Namedibenzyl 2-formamido-2-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]propanedioate
SMILESO=CNC(Cc1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C46H41NO8/c48-34-47-46(44(49)54-32-38-22-12-4-13-23-38,45(50)55-33-39-24-14-5-15-25-39)28-40-26-41(51-29-35-16-6-1-7-17-35)43(53-31-37-20-10-3-11-21-37)42(27-40)52-30-36-18-8-2-9-19-36/h1-27,34H,28-33H2,(H,47,48)
InChIKeyUUWZHQZDQQUIFX-UHFFFAOYSA-N
XLogP7.94
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.83
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde
CID 101265735
diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate
CID 10430042
benzyl (2S)-2-hydrazinyl-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropanoate
CID 165116977
3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoic acid
CID 24899884
N-(benzylideneamino)-3,4,5-tris(phenylmethoxy)benzamide
CID 4523906
methyl 3,5-bis[(3,4-dimethyl-5-phenylmethoxyphenyl)methoxy]-4-[(3,4,5-trimethylphenyl)methoxy]benzoate
CID 90391979
N-(12-aminododecyl)-3,4,5-tris(phenylmethoxy)benzamide
CID 25210199
2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one;2,2-dimethyl-1-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-one
CID 158298213
2,5-bis(phenylmethoxy)benzene-1,4-dicarbohydrazide
CID 155221310
N-methyl-3-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-amine
CID 170120843
(E)-3-[3,4,5-tris(phenylmethoxy)phenyl]prop-2-en-1-ol
CID 11775336
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4-tris[3,4,5-tris(phenylmethoxy)benzoyl]-7-[3,4,5-tris(phenylmethoxy)phenyl]heptanal
CID 87741690

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-formamido-2-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]propanedioate?
The IUPAC name of dibenzyl 2-formamido-2-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]propanedioate (CID 123674590) is dibenzyl 2-formamido-2-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]propanedioate.
What is the SMILES notation for dibenzyl 2-formamido-2-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]propanedioate?
The canonical SMILES for dibenzyl 2-formamido-2-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]propanedioate is O=CNC(Cc1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-formamido-2-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]propanedioate?
The InChIKey is UUWZHQZDQQUIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41NO8/c48-34-47-46(44(49)54-32-38-22-12-4-13-23-38,45(50)55-33-39-24-14-5-15-25-39)28-40-26-41(51-29-35-16-6-1-7-17-35)43(53-31-37-20-10-3-11-21-37)42(27-40)52-30-36-18-8-2-9-19-36/h1-27,34H,28-33H2,(H,47,48).
What are the key properties of dibenzyl 2-formamido-2-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]propanedioate?
dibenzyl 2-formamido-2-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]propanedioate has a molecular weight of 735.83 g/mol, XLogP of 7.94, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-formamido-2-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]propanedioate is sourced from PubChem (CID 123674590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).