3-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile

C31H38IN2O4P — CID 177062786

IUPAC3-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(COP(OCCC#N)N(C(C)C)C(C)C)(c2ccc(I)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H38IN2O4P/c1-23(2)34(24(3)4)39(37-21-7-20-33)38-22-31(25-8-14-28(32)15-9-25,26-10-16-29(35-5)17-11-26)27-12-18-30(36-6)19-13-27/h8-19,23-24H,7,21-22H2,1-6H3
InChIKeyYIMZVGNLLWDZOB-UHFFFAOYSA-N
MW660.53 g/mol
LogP7.94
Rot. Bonds14

About 3-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile (PubChem CID 177062786) has the molecular formula C31H38IN2O4P and a molecular weight of 660.53 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile
PubChem CID177062786
Molecular FormulaC31H38IN2O4P
Molecular Weight660.53 g/mol
Exact Mass660.16
IUPAC Name3-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(COP(OCCC#N)N(C(C)C)C(C)C)(c2ccc(I)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H38IN2O4P/c1-23(2)34(24(3)4)39(37-21-7-20-33)38-22-31(25-8-14-28(32)15-9-25,26-10-16-29(35-5)17-11-26)27-12-18-30(36-6)19-13-27/h8-19,23-24H,7,21-22H2,1-6H3
InChIKeyYIMZVGNLLWDZOB-UHFFFAOYSA-N
XLogP7.94
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.53
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10303642
3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile
CID 15451528
3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile
CID 166138054
3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 166138055
3-[[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 58798161
3-[[4-(4-tert-butylphenyl)phenoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 166498758
3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
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-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10189291
3-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170904788
3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
CID 76660393
3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 102131459

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile (CID 177062786) is 3-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile is COc1ccc(C(COP(OCCC#N)N(C(C)C)C(C)C)(c2ccc(I)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile?
The InChIKey is YIMZVGNLLWDZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38IN2O4P/c1-23(2)34(24(3)4)39(37-21-7-20-33)38-22-31(25-8-14-28(32)15-9-25,26-10-16-29(35-5)17-11-26)27-12-18-30(36-6)19-13-27/h8-19,23-24H,7,21-22H2,1-6H3.
What are the key properties of 3-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile has a molecular weight of 660.53 g/mol, XLogP of 7.94, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 177062786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).