3-[2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]phenyl]ethyl-di(propan-2-yl)phosphorylamino]propanenitrile

C40H49N2O4P — CID 171483547

IUPAC3-[2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]phenyl]ethyl-di(propan-2-yl)phosphorylamino]propanenitrile
SMILESCOc1ccc(C(OCCc2ccc(CCN(CCC#N)P(=O)(C(C)C)C(C)C)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H49N2O4P/c1-31(2)47(43,32(3)4)42(28-10-27-41)29-25-33-13-15-34(16-14-33)26-30-46-40(35-11-8-7-9-12-35,36-17-21-38(44-5)22-18-36)37-19-23-39(45-6)24-20-37/h7-9,11-24,31-32H,10,25-26,28-30H2,1-6H3
InChIKeyUQXGKLQXVABGMU-UHFFFAOYSA-N
MW652.82 g/mol
LogP9.11
Rot. Bonds17

About 3-[2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]phenyl]ethyl-di(propan-2-yl)phosphorylamino]propanenitrile

3-[2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]phenyl]ethyl-di(propan-2-yl)phosphorylamino]propanenitrile (PubChem CID 171483547) has the molecular formula C40H49N2O4P and a molecular weight of 652.82 g/mol. Its IUPAC name is 3-[2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]phenyl]ethyl-di(propan-2-yl)phosphorylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]phenyl]ethyl-di(propan-2-yl)phosphorylamino]propanenitrile
PubChem CID171483547
Molecular FormulaC40H49N2O4P
Molecular Weight652.82 g/mol
Exact Mass652.34
IUPAC Name3-[2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]phenyl]ethyl-di(propan-2-yl)phosphorylamino]propanenitrile
SMILESCOc1ccc(C(OCCc2ccc(CCN(CCC#N)P(=O)(C(C)C)C(C)C)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H49N2O4P/c1-31(2)47(43,32(3)4)42(28-10-27-41)29-25-33-13-15-34(16-14-33)26-30-46-40(35-11-8-7-9-12-35,36-17-21-38(44-5)22-18-36)37-19-23-39(45-6)24-20-37/h7-9,11-24,31-32H,10,25-26,28-30H2,1-6H3
InChIKeyUQXGKLQXVABGMU-UHFFFAOYSA-N
XLogP9.11
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.82
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile
CID 170946196
3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10303642
3-[[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 58798161
3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile
CID 166138054
3-[[(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(pyrimidin-4-ylamino)cyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile
CID 155663665
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
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-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 67087915
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate
CID 151825288
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-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline
CID 53469286

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]phenyl]ethyl-di(propan-2-yl)phosphorylamino]propanenitrile?
The IUPAC name of 3-[2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]phenyl]ethyl-di(propan-2-yl)phosphorylamino]propanenitrile (CID 171483547) is 3-[2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]phenyl]ethyl-di(propan-2-yl)phosphorylamino]propanenitrile.
What is the SMILES notation for 3-[2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]phenyl]ethyl-di(propan-2-yl)phosphorylamino]propanenitrile?
The canonical SMILES for 3-[2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]phenyl]ethyl-di(propan-2-yl)phosphorylamino]propanenitrile is COc1ccc(C(OCCc2ccc(CCN(CCC#N)P(=O)(C(C)C)C(C)C)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]phenyl]ethyl-di(propan-2-yl)phosphorylamino]propanenitrile?
The InChIKey is UQXGKLQXVABGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N2O4P/c1-31(2)47(43,32(3)4)42(28-10-27-41)29-25-33-13-15-34(16-14-33)26-30-46-40(35-11-8-7-9-12-35,36-17-21-38(44-5)22-18-36)37-19-23-39(45-6)24-20-37/h7-9,11-24,31-32H,10,25-26,28-30H2,1-6H3.
What are the key properties of 3-[2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]phenyl]ethyl-di(propan-2-yl)phosphorylamino]propanenitrile?
3-[2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]phenyl]ethyl-di(propan-2-yl)phosphorylamino]propanenitrile has a molecular weight of 652.82 g/mol, XLogP of 9.11, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]phenyl]ethyl-di(propan-2-yl)phosphorylamino]propanenitrile is sourced from PubChem (CID 171483547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).