3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C42H49N2O7P — CID 170721843

IUPAC3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC[C@H](COc2ccc3c(c2)C(=O)CC3)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H49N2O7P/c1-30(2)44(31(3)4)52(50-26-10-25-43)51-39(28-48-38-19-13-32-14-24-41(45)40(32)27-38)29-49-42(33-11-8-7-9-12-33,34-15-20-36(46-5)21-16-34)35-17-22-37(47-6)23-18-35/h7-9,11-13,15-23,27,30-31,39H,10,14,24,26,28-29H2,1-6H3/t39-,52?/m0/s1
InChIKeyLRNJAZPRJVGIQY-KYWZKBOKSA-N
MW724.84 g/mol
LogP8.88
Rot. Bonds19

About 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 170721843) has the molecular formula C42H49N2O7P and a molecular weight of 724.84 g/mol. Its IUPAC name is 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID170721843
Molecular FormulaC42H49N2O7P
Molecular Weight724.84 g/mol
Exact Mass724.33
IUPAC Name3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC[C@H](COc2ccc3c(c2)C(=O)CC3)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H49N2O7P/c1-30(2)44(31(3)4)52(50-26-10-25-43)51-39(28-48-38-19-13-32-14-24-41(45)40(32)27-38)29-49-42(33-11-8-7-9-12-33,34-15-20-36(46-5)21-16-34)35-17-22-37(47-6)23-18-35/h7-9,11-13,15-23,27,30-31,39H,10,14,24,26,28-29H2,1-6H3/t39-,52?/m0/s1
InChIKeyLRNJAZPRJVGIQY-KYWZKBOKSA-N
XLogP8.88
TPSA99.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.84
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 58798161
3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10303642
3-[1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-nitrophenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 172625442
N'-[5-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypent-1-ynyl]-4-oxo-1H-pyridin-2-yl]-N,N-dimethylmethanimidamide
CID 57344673
3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-indolo[3,2-b]quinoxalin-6-ylpropan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 101424268
3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)naphthalen-1-yl]methoxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 25137269
3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile
CID 166138054
6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one
CID 170721842
2-(1H-indol-3-yl)ethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate
CID 25213830
6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide
CID 102325768
N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-6-(methylamino)hexanamide
CID 174267875
3-[[di(propan-2-yl)amino]-[3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]-1-(7-methyl-2-oxochromen-4-yl)propoxy]phosphanyl]oxypropanenitrile
CID 163861627

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 170721843) is 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@H](COc2ccc3c(c2)C(=O)CC3)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is LRNJAZPRJVGIQY-KYWZKBOKSA-N. The full InChI is InChI=1S/C42H49N2O7P/c1-30(2)44(31(3)4)52(50-26-10-25-43)51-39(28-48-38-19-13-32-14-24-41(45)40(32)27-38)29-49-42(33-11-8-7-9-12-33,34-15-20-36(46-5)21-16-34)35-17-22-37(47-6)23-18-35/h7-9,11-13,15-23,27,30-31,39H,10,14,24,26,28-29H2,1-6H3/t39-,52?/m0/s1.
What are the key properties of 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 724.84 g/mol, XLogP of 8.88, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 170721843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).