3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile

C32H43N2O5P — CID 66869908

IUPAC3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile
SMILESCOc1cccc(C(OCCP(O)(O)(CCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C32H43N2O5P/c1-25(2)34(26(3)4)40(35,36,23-14-21-33)24-22-39-32(27-15-9-7-10-16-27,28-17-11-8-12-18-28)29-19-13-20-30(37-5)31(29)38-6/h7-13,15-20,25-26,35-36H,14,22-24H2,1-6H3
InChIKeyRXYCARCXAAHJMY-UHFFFAOYSA-N
MW566.68 g/mol
LogP6.33
Rot. Bonds14

About 3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile

3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile (PubChem CID 66869908) has the molecular formula C32H43N2O5P and a molecular weight of 566.68 g/mol. Its IUPAC name is 3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile.

Molecular Properties

Compound Name3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile
PubChem CID66869908
Molecular FormulaC32H43N2O5P
Molecular Weight566.68 g/mol
Exact Mass566.29
IUPAC Name3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile
SMILESCOc1cccc(C(OCCP(O)(O)(CCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C32H43N2O5P/c1-25(2)34(26(3)4)40(35,36,23-14-21-33)24-22-39-32(27-15-9-7-10-16-27,28-17-11-8-12-18-28)29-19-13-20-30(37-5)31(29)38-6/h7-13,15-20,25-26,35-36H,14,22-24H2,1-6H3
InChIKeyRXYCARCXAAHJMY-UHFFFAOYSA-N
XLogP6.33
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 56.33
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile?
The IUPAC name of 3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile (CID 66869908) is 3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile.
What is the SMILES notation for 3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile?
The canonical SMILES for 3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile is COc1cccc(C(OCCP(O)(O)(CCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)c1OC.
What is the InChIKey of 3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile?
The InChIKey is RXYCARCXAAHJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N2O5P/c1-25(2)34(26(3)4)40(35,36,23-14-21-33)24-22-39-32(27-15-9-7-10-16-27,28-17-11-8-12-18-28)29-19-13-20-30(37-5)31(29)38-6/h7-13,15-20,25-26,35-36H,14,22-24H2,1-6H3.
What are the key properties of 3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile?
3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile has a molecular weight of 566.68 g/mol, XLogP of 6.33, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile is sourced from PubChem (CID 66869908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).