3-[[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C43H50FN2O7P — CID 66603076

IUPAC3-[[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC[C@@]23CO[C@H]([C@H](c4ccc(F)c(C)c4)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C43H50FN2O7P/c1-29(2)46(30(3)4)54(51-25-11-24-45)53-41-40-39(32-14-23-38(44)31(5)26-32)52-42(41,27-49-40)28-50-43(33-12-9-8-10-13-33,34-15-19-36(47-6)20-16-34)35-17-21-37(48-7)22-18-35/h8-10,12-23,26,29-30,39-41H,11,25,27-28H2,1-7H3/t39-,40+,41-,42+,54?/m0/s1
InChIKeyLXGRPVVZVBGVSV-VXDBQNHRSA-N
MW756.85 g/mol
LogP9.03
Rot. Bonds17

About 3-[[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 66603076) has the molecular formula C43H50FN2O7P and a molecular weight of 756.85 g/mol. Its IUPAC name is 3-[[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID66603076
Molecular FormulaC43H50FN2O7P
Molecular Weight756.85 g/mol
Exact Mass756.33
IUPAC Name3-[[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC[C@@]23CO[C@H]([C@H](c4ccc(F)c(C)c4)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C43H50FN2O7P/c1-29(2)46(30(3)4)54(51-25-11-24-45)53-41-40-39(32-14-23-38(44)31(5)26-32)52-42(41,27-49-40)28-50-43(33-12-9-8-10-13-33,34-15-19-36(47-6)20-16-34)35-17-21-37(48-7)22-18-35/h8-10,12-23,26,29-30,39-41H,11,25,27-28H2,1-7H3/t39-,40+,41-,42+,54?/m0/s1
InChIKeyLXGRPVVZVBGVSV-VXDBQNHRSA-N
XLogP9.03
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.85
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-[[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 66603076) is 3-[[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@@]23CO[C@H]([C@H](c4ccc(F)c(C)c4)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is LXGRPVVZVBGVSV-VXDBQNHRSA-N. The full InChI is InChI=1S/C43H50FN2O7P/c1-29(2)46(30(3)4)54(51-25-11-24-45)53-41-40-39(32-14-23-38(44)31(5)26-32)52-42(41,27-49-40)28-50-43(33-12-9-8-10-13-33,34-15-19-36(47-6)20-16-34)35-17-21-37(48-7)22-18-35/h8-10,12-23,26,29-30,39-41H,11,25,27-28H2,1-7H3/t39-,40+,41-,42+,54?/m0/s1.
What are the key properties of 3-[[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 756.85 g/mol, XLogP of 9.03, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 66603076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).