1-[(2S,3R,4S,5R,6R)-2-ethenyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole

C40H38F3N3O5 — CID 166457277

IUPAC1-[(2S,3R,4S,5R,6R)-2-ethenyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole
SMILESC=CCO[C@@]1(C=C)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OCc1ccccc1
InChIInChI=1S/C40H38F3N3O5/c1-3-20-50-40(4-2)39(49-26-30-18-12-7-13-19-30)37(46-23-34(44-45-46)31-21-32(41)36(43)33(42)22-31)38(48-25-29-16-10-6-11-17-29)35(51-40)27-47-24-28-14-8-5-9-15-28/h3-19,21-23,35,37-39H,1-2,20,24-27H2/t35-,37+,38+,39-,40+/m1/s1
InChIKeyMOYRQYLLRUWRKB-KDSZZTFKSA-N
MW697.75 g/mol
LogP7.77
Rot. Bonds16

About 1-[(2S,3R,4S,5R,6R)-2-ethenyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole

1-[(2S,3R,4S,5R,6R)-2-ethenyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole (PubChem CID 166457277) has the molecular formula C40H38F3N3O5 and a molecular weight of 697.75 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5R,6R)-2-ethenyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole.

Molecular Properties

Compound Name1-[(2S,3R,4S,5R,6R)-2-ethenyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole
PubChem CID166457277
Molecular FormulaC40H38F3N3O5
Molecular Weight697.75 g/mol
Exact Mass697.28
IUPAC Name1-[(2S,3R,4S,5R,6R)-2-ethenyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole
SMILESC=CCO[C@@]1(C=C)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OCc1ccccc1
InChIInChI=1S/C40H38F3N3O5/c1-3-20-50-40(4-2)39(49-26-30-18-12-7-13-19-30)37(46-23-34(44-45-46)31-21-32(41)36(43)33(42)22-31)38(48-25-29-16-10-6-11-17-29)35(51-40)27-47-24-28-14-8-5-9-15-28/h3-19,21-23,35,37-39H,1-2,20,24-27H2/t35-,37+,38+,39-,40+/m1/s1
InChIKeyMOYRQYLLRUWRKB-KDSZZTFKSA-N
XLogP7.77
TPSA76.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.75
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5R,6R)-2-ethenyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole?
The IUPAC name of 1-[(2S,3R,4S,5R,6R)-2-ethenyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole (CID 166457277) is 1-[(2S,3R,4S,5R,6R)-2-ethenyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole.
What is the SMILES notation for 1-[(2S,3R,4S,5R,6R)-2-ethenyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole?
The canonical SMILES for 1-[(2S,3R,4S,5R,6R)-2-ethenyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole is C=CCO[C@@]1(C=C)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OCc1ccccc1.
What is the InChIKey of 1-[(2S,3R,4S,5R,6R)-2-ethenyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole?
The InChIKey is MOYRQYLLRUWRKB-KDSZZTFKSA-N. The full InChI is InChI=1S/C40H38F3N3O5/c1-3-20-50-40(4-2)39(49-26-30-18-12-7-13-19-30)37(46-23-34(44-45-46)31-21-32(41)36(43)33(42)22-31)38(48-25-29-16-10-6-11-17-29)35(51-40)27-47-24-28-14-8-5-9-15-28/h3-19,21-23,35,37-39H,1-2,20,24-27H2/t35-,37+,38+,39-,40+/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5R,6R)-2-ethenyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole?
1-[(2S,3R,4S,5R,6R)-2-ethenyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole has a molecular weight of 697.75 g/mol, XLogP of 7.77, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5R,6R)-2-ethenyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole is sourced from PubChem (CID 166457277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).