1-[4-[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl]phenyl]sulfanylethyl acetate

C30H28O3S — CID 143675264

IUPAC1-[4-[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl]phenyl]sulfanylethyl acetate
SMILESCC(=O)OC(C)Sc1ccc(-c2ccc(C(C)(c3ccccc3)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C30H28O3S/c1-21(31)33-22(2)34-29-19-11-24(12-20-29)23-9-13-26(14-10-23)30(3,25-7-5-4-6-8-25)27-15-17-28(32)18-16-27/h4-20,22,32H,1-3H3
InChIKeySQPGNTCKNSYEQO-UHFFFAOYSA-N
MW468.62 g/mol
LogP7.41
Rot. Bonds7

About 1-[4-[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl]phenyl]sulfanylethyl acetate

1-[4-[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl]phenyl]sulfanylethyl acetate (PubChem CID 143675264) has the molecular formula C30H28O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is 1-[4-[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl]phenyl]sulfanylethyl acetate.

Molecular Properties

Compound Name1-[4-[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl]phenyl]sulfanylethyl acetate
PubChem CID143675264
Molecular FormulaC30H28O3S
Molecular Weight468.62 g/mol
Exact Mass468.18
IUPAC Name1-[4-[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl]phenyl]sulfanylethyl acetate
SMILESCC(=O)OC(C)Sc1ccc(-c2ccc(C(C)(c3ccccc3)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C30H28O3S/c1-21(31)33-22(2)34-29-19-11-24(12-20-29)23-9-13-26(14-10-23)30(3,25-7-5-4-6-8-25)27-15-17-28(32)18-16-27/h4-20,22,32H,1-3H3
InChIKeySQPGNTCKNSYEQO-UHFFFAOYSA-N
XLogP7.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl]phenyl]sulfanylethyl acetate?
The IUPAC name of 1-[4-[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl]phenyl]sulfanylethyl acetate (CID 143675264) is 1-[4-[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl]phenyl]sulfanylethyl acetate.
What is the SMILES notation for 1-[4-[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl]phenyl]sulfanylethyl acetate?
The canonical SMILES for 1-[4-[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl]phenyl]sulfanylethyl acetate is CC(=O)OC(C)Sc1ccc(-c2ccc(C(C)(c3ccccc3)c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl]phenyl]sulfanylethyl acetate?
The InChIKey is SQPGNTCKNSYEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O3S/c1-21(31)33-22(2)34-29-19-11-24(12-20-29)23-9-13-26(14-10-23)30(3,25-7-5-4-6-8-25)27-15-17-28(32)18-16-27/h4-20,22,32H,1-3H3.
What are the key properties of 1-[4-[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl]phenyl]sulfanylethyl acetate?
1-[4-[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl]phenyl]sulfanylethyl acetate has a molecular weight of 468.62 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl]phenyl]sulfanylethyl acetate is sourced from PubChem (CID 143675264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).