(2S)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-phenylmethoxypropan-2-ol

C23H21Cl2FO3 — CID 68961782

IUPAC(2S)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-phenylmethoxypropan-2-ol
SMILESCOc1c(C[C@H](O)COCc2ccccc2)cc(F)cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C23H21Cl2FO3/c1-28-23-16(11-18(27)14-29-13-15-6-3-2-4-7-15)10-17(26)12-19(23)22-20(24)8-5-9-21(22)25/h2-10,12,18,27H,11,13-14H2,1H3/t18-/m0/s1
InChIKeyDHPUPALAPUVDCJ-SFHVURJKSA-N
MW435.32 g/mol
LogP5.93
Rot. Bonds8

About (2S)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-phenylmethoxypropan-2-ol

(2S)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-phenylmethoxypropan-2-ol (PubChem CID 68961782) has the molecular formula C23H21Cl2FO3 and a molecular weight of 435.32 g/mol. Its IUPAC name is (2S)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-phenylmethoxypropan-2-ol
PubChem CID68961782
Molecular FormulaC23H21Cl2FO3
Molecular Weight435.32 g/mol
Exact Mass434.09
IUPAC Name(2S)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-phenylmethoxypropan-2-ol
SMILESCOc1c(C[C@H](O)COCc2ccccc2)cc(F)cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C23H21Cl2FO3/c1-28-23-16(11-18(27)14-29-13-15-6-3-2-4-7-15)10-17(26)12-19(23)22-20(24)8-5-9-21(22)25/h2-10,12,18,27H,11,13-14H2,1H3/t18-/m0/s1
InChIKeyDHPUPALAPUVDCJ-SFHVURJKSA-N
XLogP5.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2S)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-phenylmethoxypropan-2-ol (CID 68961782) is (2S)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-phenylmethoxypropan-2-ol is COc1c(C[C@H](O)COCc2ccccc2)cc(F)cc1-c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-phenylmethoxypropan-2-ol?
The InChIKey is DHPUPALAPUVDCJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21Cl2FO3/c1-28-23-16(11-18(27)14-29-13-15-6-3-2-4-7-15)10-17(26)12-19(23)22-20(24)8-5-9-21(22)25/h2-10,12,18,27H,11,13-14H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-phenylmethoxypropan-2-ol?
(2S)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-phenylmethoxypropan-2-ol has a molecular weight of 435.32 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 68961782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).