[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate

C43H63NO5 — CID 19780189

IUPAC[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)OC
InChIInChI=1S/C43H63NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-34-44-42(45)48-35-41(47-3)36-49-43(37-26-21-19-22-27-37,38-28-23-20-24-29-38)39-30-32-40(46-2)33-31-39/h19-24,26-33,41H,4-18,25,34-36H2,1-3H3,(H,44,45)
InChIKeyHSAYJZSBXLOBTR-UHFFFAOYSA-N
MW673.98 g/mol
LogP11.01
Rot. Bonds27

About [2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate

[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate (PubChem CID 19780189) has the molecular formula C43H63NO5 and a molecular weight of 673.98 g/mol. Its IUPAC name is [2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate.

Molecular Properties

Compound Name[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate
PubChem CID19780189
Molecular FormulaC43H63NO5
Molecular Weight673.98 g/mol
Exact Mass673.47
IUPAC Name[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)OC
InChIInChI=1S/C43H63NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-34-44-42(45)48-35-41(47-3)36-49-43(37-26-21-19-22-27-37,38-28-23-20-24-29-38)39-30-32-40(46-2)33-31-39/h19-24,26-33,41H,4-18,25,34-36H2,1-3H3,(H,44,45)
InChIKeyHSAYJZSBXLOBTR-UHFFFAOYSA-N
XLogP11.01
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.98
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate
CID 11115011
4-methoxy-2-[4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]dodecanamide
CID 131736534
[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-octadecoxypropan-2-yl]oxy-dimethylphosphane
CID 118667700
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium
CID 19829293
S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate
CID 135587657
methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
CID 70521222
[(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate
CID 10819187
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 59819529
(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol
CID 10051358
[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropyl] N-[6-[[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropoxy]carbonylamino]hexyl]carbamate
CID 102131252

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate?
The IUPAC name of [2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate (CID 19780189) is [2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate.
What is the SMILES notation for [2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate?
The canonical SMILES for [2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)OC.
What is the InChIKey of [2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate?
The InChIKey is HSAYJZSBXLOBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-34-44-42(45)48-35-41(47-3)36-49-43(37-26-21-19-22-27-37,38-28-23-20-24-29-38)39-30-32-40(46-2)33-31-39/h19-24,26-33,41H,4-18,25,34-36H2,1-3H3,(H,44,45).
What are the key properties of [2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate?
[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate has a molecular weight of 673.98 g/mol, XLogP of 11.01, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate is sourced from PubChem (CID 19780189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).