[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylcarbamoylamino]propan-2-yl] 2-(2,4-dichlorophenoxy)acetate

C45H55Cl2N4O9P — CID 139507765

IUPAC[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylcarbamoylamino]propan-2-yl] 2-(2,4-dichlorophenoxy)acetate
SMILESCOc1ccc(C(OCC(CNC(=O)NCCCOP(OCCC#N)N(C(C)C)C(C)C)OC(=O)COc2ccc(Cl)cc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H55Cl2N4O9P/c1-32(2)51(33(3)4)61(58-26-10-24-48)59-27-11-25-49-44(53)50-29-40(60-43(52)31-56-42-23-18-37(46)28-41(42)47)30-57-45(34-12-8-7-9-13-34,35-14-19-38(54-5)20-15-35)36-16-21-39(55-6)22-17-36/h7-9,12-23,28,32-33,40H,10-11,25-27,29-31H2,1-6H3,(H2,49,50,53)
InChIKeyBODLTVNHXVEXQJ-UHFFFAOYSA-N
MW897.83 g/mol
LogP9.29
Rot. Bonds25

About [1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylcarbamoylamino]propan-2-yl] 2-(2,4-dichlorophenoxy)acetate

[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylcarbamoylamino]propan-2-yl] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 139507765) has the molecular formula C45H55Cl2N4O9P and a molecular weight of 897.83 g/mol. Its IUPAC name is [1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylcarbamoylamino]propan-2-yl] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylcarbamoylamino]propan-2-yl] 2-(2,4-dichlorophenoxy)acetate
PubChem CID139507765
Molecular FormulaC45H55Cl2N4O9P
Molecular Weight897.83 g/mol
Exact Mass896.31
IUPAC Name[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylcarbamoylamino]propan-2-yl] 2-(2,4-dichlorophenoxy)acetate
SMILESCOc1ccc(C(OCC(CNC(=O)NCCCOP(OCCC#N)N(C(C)C)C(C)C)OC(=O)COc2ccc(Cl)cc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H55Cl2N4O9P/c1-32(2)51(33(3)4)61(58-26-10-24-48)59-27-11-25-49-44(53)50-29-40(60-43(52)31-56-42-23-18-37(46)28-41(42)47)30-57-45(34-12-8-7-9-13-34,35-14-19-38(54-5)20-15-35)36-16-21-39(55-6)22-17-36/h7-9,12-23,28,32-33,40H,10-11,25-27,29-31H2,1-6H3,(H2,49,50,53)
InChIKeyBODLTVNHXVEXQJ-UHFFFAOYSA-N
XLogP9.29
TPSA149.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.83
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of [1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylcarbamoylamino]propan-2-yl] 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of [1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylcarbamoylamino]propan-2-yl] 2-(2,4-dichlorophenoxy)acetate (CID 139507765) is [1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylcarbamoylamino]propan-2-yl] 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for [1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylcarbamoylamino]propan-2-yl] 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for [1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylcarbamoylamino]propan-2-yl] 2-(2,4-dichlorophenoxy)acetate is COc1ccc(C(OCC(CNC(=O)NCCCOP(OCCC#N)N(C(C)C)C(C)C)OC(=O)COc2ccc(Cl)cc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylcarbamoylamino]propan-2-yl] 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is BODLTVNHXVEXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55Cl2N4O9P/c1-32(2)51(33(3)4)61(58-26-10-24-48)59-27-11-25-49-44(53)50-29-40(60-43(52)31-56-42-23-18-37(46)28-41(42)47)30-57-45(34-12-8-7-9-13-34,35-14-19-38(54-5)20-15-35)36-16-21-39(55-6)22-17-36/h7-9,12-23,28,32-33,40H,10-11,25-27,29-31H2,1-6H3,(H2,49,50,53).
What are the key properties of [1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylcarbamoylamino]propan-2-yl] 2-(2,4-dichlorophenoxy)acetate?
[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylcarbamoylamino]propan-2-yl] 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 897.83 g/mol, XLogP of 9.29, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylcarbamoylamino]propan-2-yl] 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 139507765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).