[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropyl] acetate

C33H44NO6P — CID 59114106

IUPAC[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropyl] acetate
SMILESCOc1ccc(C(OC(COC(C)=O)COP(C)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H44NO6P/c1-24(2)34(25(3)4)41(8)39-23-32(22-38-26(5)35)40-33(27-12-10-9-11-13-27,28-14-18-30(36-6)19-15-28)29-16-20-31(37-7)21-17-29/h9-21,24-25,32H,22-23H2,1-8H3
InChIKeyYJVKAQIOCUWJMR-UHFFFAOYSA-N
MW581.69 g/mol
LogP7.02
Rot. Bonds15

About [2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropyl] acetate

[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropyl] acetate (PubChem CID 59114106) has the molecular formula C33H44NO6P and a molecular weight of 581.69 g/mol. Its IUPAC name is [2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropyl] acetate.

Molecular Properties

Compound Name[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropyl] acetate
PubChem CID59114106
Molecular FormulaC33H44NO6P
Molecular Weight581.69 g/mol
Exact Mass581.29
IUPAC Name[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropyl] acetate
SMILESCOc1ccc(C(OC(COC(C)=O)COP(C)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H44NO6P/c1-24(2)34(25(3)4)41(8)39-23-32(22-38-26(5)35)40-33(27-12-10-9-11-13-27,28-14-18-30(36-6)19-15-28)29-16-20-31(37-7)21-17-29/h9-21,24-25,32H,22-23H2,1-8H3
InChIKeyYJVKAQIOCUWJMR-UHFFFAOYSA-N
XLogP7.02
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol
CID 66776928
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 135215394
CID 177315687
CID 177315687
N-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-prop-2-ynoxypropoxy]-but-3-enoxyphosphanyl]-N-propan-2-ylpropan-2-amine
CID 166895211
[4-[[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 177234312
[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-trimethylsilylethyl)phosphanyl]oxyoxolan-3-yl]oxymethyl acetate
CID 101402487
[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate
CID 97294827
(2S)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]oxirane
CID 177315684
16-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexadecyl acetate
CID 170630554
6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide
CID 68809639

Frequently Asked Questions

What is the IUPAC name of [2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropyl] acetate?
The IUPAC name of [2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropyl] acetate (CID 59114106) is [2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropyl] acetate.
What is the SMILES notation for [2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropyl] acetate?
The canonical SMILES for [2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropyl] acetate is COc1ccc(C(OC(COC(C)=O)COP(C)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropyl] acetate?
The InChIKey is YJVKAQIOCUWJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44NO6P/c1-24(2)34(25(3)4)41(8)39-23-32(22-38-26(5)35)40-33(27-12-10-9-11-13-27,28-14-18-30(36-6)19-15-28)29-16-20-31(37-7)21-17-29/h9-21,24-25,32H,22-23H2,1-8H3.
What are the key properties of [2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropyl] acetate?
[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropyl] acetate has a molecular weight of 581.69 g/mol, XLogP of 7.02, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropyl] acetate is sourced from PubChem (CID 59114106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).