1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-[2-(diethoxyphosphorylmethoxy)ethyl]benzene;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethanol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethoxymethylphosphonic acid;diethoxyphosphorylmethyl trifluoromethanesulfonate

C84H95Cl3F3O15P3S — CID 169426669

IUPAC1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-[2-(diethoxyphosphorylmethoxy)ethyl]benzene;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethanol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethoxymethylphosphonic acid;diethoxyphosphorylmethyl trifluoromethanesulfonate
SMILESCCOP(=O)(COCCc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1)OCC.CCOP(=O)(COS(=O)(=O)C(F)(F)F)OCC.O=P(O)(O)COCCc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.OCCc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H34ClO4P.C25H26ClO4P.C24H23ClO.C6H12F3O6PS/c1-3-33-35(31,34-4-2)23-32-22-20-24-15-17-27(18-16-24)29(26-13-9-6-10-14-26)28(19-21-30)25-11-7-5-8-12-25;26-17-15-24(21-7-3-1-4-8-21)25(22-9-5-2-6-10-22)23-13-11-20(12-14-23)16-18-30-19-31(27,28)29;25-17-15-23(20-7-3-1-4-8-20)24(21-9-5-2-6-10-21)22-13-11-19(12-14-22)16-18-26;1-3-13-16(10,14-4-2)5-15-17(11,12)6(7,8)9/h5-18H,3-4,19-23H2,1-2H3;1-14H,15-19H2,(H2,27,28,29);1-14,26H,15-18H2;3-5H2,1-2H3/b29-28-;25-24-;24-23-;
InChIKeyKBOSEDOSLCGWNZ-PKTPWBHQSA-N
MW1633.01 g/mol
LogP21.91
Rot. Bonds38

About 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-[2-(diethoxyphosphorylmethoxy)ethyl]benzene;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethanol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethoxymethylphosphonic acid;diethoxyphosphorylmethyl trifluoromethanesulfonate

1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-[2-(diethoxyphosphorylmethoxy)ethyl]benzene;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethanol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethoxymethylphosphonic acid;diethoxyphosphorylmethyl trifluoromethanesulfonate (PubChem CID 169426669) has the molecular formula C84H95Cl3F3O15P3S and a molecular weight of 1633.01 g/mol. Its IUPAC name is 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-[2-(diethoxyphosphorylmethoxy)ethyl]benzene;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethanol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethoxymethylphosphonic acid;diethoxyphosphorylmethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-[2-(diethoxyphosphorylmethoxy)ethyl]benzene;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethanol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethoxymethylphosphonic acid;diethoxyphosphorylmethyl trifluoromethanesulfonate
PubChem CID169426669
Molecular FormulaC84H95Cl3F3O15P3S
Molecular Weight1633.01 g/mol
Exact Mass1630.46
IUPAC Name1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-[2-(diethoxyphosphorylmethoxy)ethyl]benzene;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethanol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethoxymethylphosphonic acid;diethoxyphosphorylmethyl trifluoromethanesulfonate
SMILESCCOP(=O)(COCCc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1)OCC.CCOP(=O)(COS(=O)(=O)C(F)(F)F)OCC.O=P(O)(O)COCCc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.OCCc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H34ClO4P.C25H26ClO4P.C24H23ClO.C6H12F3O6PS/c1-3-33-35(31,34-4-2)23-32-22-20-24-15-17-27(18-16-24)29(26-13-9-6-10-14-26)28(19-21-30)25-11-7-5-8-12-25;26-17-15-24(21-7-3-1-4-8-21)25(22-9-5-2-6-10-22)23-13-11-20(12-14-23)16-18-30-19-31(27,28)29;25-17-15-23(20-7-3-1-4-8-20)24(21-9-5-2-6-10-21)22-13-11-19(12-14-22)16-18-26;1-3-13-16(10,14-4-2)5-15-17(11,12)6(7,8)9/h5-18H,3-4,19-23H2,1-2H3;1-14H,15-19H2,(H2,27,28,29);1-14,26H,15-18H2;3-5H2,1-2H3/b29-28-;25-24-;24-23-;
InChIKeyKBOSEDOSLCGWNZ-PKTPWBHQSA-N
XLogP21.91
TPSA210.65 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds38
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001633.01
LogP ≤ 521.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-[2-(diethoxyphosphorylmethoxy)ethyl]benzene;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethanol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethoxymethylphosphonic acid;diethoxyphosphorylmethyl trifluoromethanesulfonate?
The IUPAC name of 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-[2-(diethoxyphosphorylmethoxy)ethyl]benzene;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethanol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethoxymethylphosphonic acid;diethoxyphosphorylmethyl trifluoromethanesulfonate (CID 169426669) is 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-[2-(diethoxyphosphorylmethoxy)ethyl]benzene;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethanol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethoxymethylphosphonic acid;diethoxyphosphorylmethyl trifluoromethanesulfonate.
What is the SMILES notation for 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-[2-(diethoxyphosphorylmethoxy)ethyl]benzene;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethanol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethoxymethylphosphonic acid;diethoxyphosphorylmethyl trifluoromethanesulfonate?
The canonical SMILES for 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-[2-(diethoxyphosphorylmethoxy)ethyl]benzene;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethanol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethoxymethylphosphonic acid;diethoxyphosphorylmethyl trifluoromethanesulfonate is CCOP(=O)(COCCc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1)OCC.CCOP(=O)(COS(=O)(=O)C(F)(F)F)OCC.O=P(O)(O)COCCc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.OCCc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-[2-(diethoxyphosphorylmethoxy)ethyl]benzene;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethanol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethoxymethylphosphonic acid;diethoxyphosphorylmethyl trifluoromethanesulfonate?
The InChIKey is KBOSEDOSLCGWNZ-PKTPWBHQSA-N. The full InChI is InChI=1S/C29H34ClO4P.C25H26ClO4P.C24H23ClO.C6H12F3O6PS/c1-3-33-35(31,34-4-2)23-32-22-20-24-15-17-27(18-16-24)29(26-13-9-6-10-14-26)28(19-21-30)25-11-7-5-8-12-25;26-17-15-24(21-7-3-1-4-8-21)25(22-9-5-2-6-10-22)23-13-11-20(12-14-23)16-18-30-19-31(27,28)29;25-17-15-23(20-7-3-1-4-8-20)24(21-9-5-2-6-10-21)22-13-11-19(12-14-22)16-18-26;1-3-13-16(10,14-4-2)5-15-17(11,12)6(7,8)9/h5-18H,3-4,19-23H2,1-2H3;1-14H,15-19H2,(H2,27,28,29);1-14,26H,15-18H2;3-5H2,1-2H3/b29-28-;25-24-;24-23-;.
What are the key properties of 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-[2-(diethoxyphosphorylmethoxy)ethyl]benzene;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethanol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethoxymethylphosphonic acid;diethoxyphosphorylmethyl trifluoromethanesulfonate?
1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-[2-(diethoxyphosphorylmethoxy)ethyl]benzene;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethanol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethoxymethylphosphonic acid;diethoxyphosphorylmethyl trifluoromethanesulfonate has a molecular weight of 1633.01 g/mol, XLogP of 21.91, 38 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-[2-(diethoxyphosphorylmethoxy)ethyl]benzene;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethanol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenyl]ethoxymethylphosphonic acid;diethoxyphosphorylmethyl trifluoromethanesulfonate is sourced from PubChem (CID 169426669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).