3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C33H43N2O5P — CID 10303642

IUPAC3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OCCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H43N2O5P/c1-26(2)35(27(3)4)41(39-24-10-22-34)40-25-11-23-38-33(28-12-8-7-9-13-28,29-14-18-31(36-5)19-15-29)30-16-20-32(37-6)21-17-30/h7-9,12-21,26-27H,10-11,23-25H2,1-6H3
InChIKeyIMRNWKAKFIGPOS-UHFFFAOYSA-N
MW578.69 g/mol
LogP7.69
Rot. Bonds17

About 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 10303642) has the molecular formula C33H43N2O5P and a molecular weight of 578.69 g/mol. Its IUPAC name is 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID10303642
Molecular FormulaC33H43N2O5P
Molecular Weight578.69 g/mol
Exact Mass578.29
IUPAC Name3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OCCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H43N2O5P/c1-26(2)35(27(3)4)41(39-24-10-22-34)40-25-11-23-38-33(28-12-8-7-9-13-28,29-14-18-31(36-5)19-15-29)30-16-20-32(37-6)21-17-30/h7-9,12-21,26-27H,10-11,23-25H2,1-6H3
InChIKeyIMRNWKAKFIGPOS-UHFFFAOYSA-N
XLogP7.69
TPSA73.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile
CID 166138054
3-[[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 58798161
3-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170904788
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-[3-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoro-N-propylacetamide;N-[3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoro-N-propylacetamide
CID 161479606
3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile
CID 15451528
[4-[bis(4-methoxyphenyl)-phenylmethoxy]-1,1-bis(4-chlorophenyl)butyl] N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]carbamate
CID 59510431
3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 166138055
3-[[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170213639
3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 85448574
3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 67087915
3-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10189291

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 10303642) is 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OCCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is IMRNWKAKFIGPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N2O5P/c1-26(2)35(27(3)4)41(39-24-10-22-34)40-25-11-23-38-33(28-12-8-7-9-13-28,29-14-18-31(36-5)19-15-29)30-16-20-32(37-6)21-17-30/h7-9,12-21,26-27H,10-11,23-25H2,1-6H3.
What are the key properties of 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 578.69 g/mol, XLogP of 7.69, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 10303642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).