2-[3,5-dichloro-4-[2-[2-[2,6-dichloro-4-(2-hydroxypropan-2-yl)phenyl]-1-phenylethoxy]-2-phenylethyl]phenyl]propan-2-ol

C34H34Cl4O3 — CID 19825415

IUPAC2-[3,5-dichloro-4-[2-[2-[2,6-dichloro-4-(2-hydroxypropan-2-yl)phenyl]-1-phenylethoxy]-2-phenylethyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1cc(Cl)c(CC(OC(Cc2c(Cl)cc(C(C)(C)O)cc2Cl)c2ccccc2)c2ccccc2)c(Cl)c1
InChIInChI=1S/C34H34Cl4O3/c1-33(2,39)23-15-27(35)25(28(36)16-23)19-31(21-11-7-5-8-12-21)41-32(22-13-9-6-10-14-22)20-26-29(37)17-24(18-30(26)38)34(3,4)40/h5-18,31-32,39-40H,19-20H2,1-4H3
InChIKeyHWOMQCWMZAICCK-UHFFFAOYSA-N
MW632.46 g/mol
LogP10.04
Rot. Bonds10

About 2-[3,5-dichloro-4-[2-[2-[2,6-dichloro-4-(2-hydroxypropan-2-yl)phenyl]-1-phenylethoxy]-2-phenylethyl]phenyl]propan-2-ol

2-[3,5-dichloro-4-[2-[2-[2,6-dichloro-4-(2-hydroxypropan-2-yl)phenyl]-1-phenylethoxy]-2-phenylethyl]phenyl]propan-2-ol (PubChem CID 19825415) has the molecular formula C34H34Cl4O3 and a molecular weight of 632.46 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[2-[2-[2,6-dichloro-4-(2-hydroxypropan-2-yl)phenyl]-1-phenylethoxy]-2-phenylethyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[2-[2-[2,6-dichloro-4-(2-hydroxypropan-2-yl)phenyl]-1-phenylethoxy]-2-phenylethyl]phenyl]propan-2-ol
PubChem CID19825415
Molecular FormulaC34H34Cl4O3
Molecular Weight632.46 g/mol
Exact Mass630.13
IUPAC Name2-[3,5-dichloro-4-[2-[2-[2,6-dichloro-4-(2-hydroxypropan-2-yl)phenyl]-1-phenylethoxy]-2-phenylethyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1cc(Cl)c(CC(OC(Cc2c(Cl)cc(C(C)(C)O)cc2Cl)c2ccccc2)c2ccccc2)c(Cl)c1
InChIInChI=1S/C34H34Cl4O3/c1-33(2,39)23-15-27(35)25(28(36)16-23)19-31(21-11-7-5-8-12-21)41-32(22-13-9-6-10-14-22)20-26-29(37)17-24(18-30(26)38)34(3,4)40/h5-18,31-32,39-40H,19-20H2,1-4H3
InChIKeyHWOMQCWMZAICCK-UHFFFAOYSA-N
XLogP10.04
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.46
LogP ≤ 510.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[2-[2-[2,6-dichloro-4-(2-hydroxypropan-2-yl)phenyl]-1-phenylethoxy]-2-phenylethyl]phenyl]propan-2-ol?
The IUPAC name of 2-[3,5-dichloro-4-[2-[2-[2,6-dichloro-4-(2-hydroxypropan-2-yl)phenyl]-1-phenylethoxy]-2-phenylethyl]phenyl]propan-2-ol (CID 19825415) is 2-[3,5-dichloro-4-[2-[2-[2,6-dichloro-4-(2-hydroxypropan-2-yl)phenyl]-1-phenylethoxy]-2-phenylethyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[3,5-dichloro-4-[2-[2-[2,6-dichloro-4-(2-hydroxypropan-2-yl)phenyl]-1-phenylethoxy]-2-phenylethyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[3,5-dichloro-4-[2-[2-[2,6-dichloro-4-(2-hydroxypropan-2-yl)phenyl]-1-phenylethoxy]-2-phenylethyl]phenyl]propan-2-ol is CC(C)(O)c1cc(Cl)c(CC(OC(Cc2c(Cl)cc(C(C)(C)O)cc2Cl)c2ccccc2)c2ccccc2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[2-[2-[2,6-dichloro-4-(2-hydroxypropan-2-yl)phenyl]-1-phenylethoxy]-2-phenylethyl]phenyl]propan-2-ol?
The InChIKey is HWOMQCWMZAICCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl4O3/c1-33(2,39)23-15-27(35)25(28(36)16-23)19-31(21-11-7-5-8-12-21)41-32(22-13-9-6-10-14-22)20-26-29(37)17-24(18-30(26)38)34(3,4)40/h5-18,31-32,39-40H,19-20H2,1-4H3.
What are the key properties of 2-[3,5-dichloro-4-[2-[2-[2,6-dichloro-4-(2-hydroxypropan-2-yl)phenyl]-1-phenylethoxy]-2-phenylethyl]phenyl]propan-2-ol?
2-[3,5-dichloro-4-[2-[2-[2,6-dichloro-4-(2-hydroxypropan-2-yl)phenyl]-1-phenylethoxy]-2-phenylethyl]phenyl]propan-2-ol has a molecular weight of 632.46 g/mol, XLogP of 10.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[2-[2-[2,6-dichloro-4-(2-hydroxypropan-2-yl)phenyl]-1-phenylethoxy]-2-phenylethyl]phenyl]propan-2-ol is sourced from PubChem (CID 19825415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).