5-[2-(4-ethoxyphenyl)-5,6,7,8-tetrahydrochrysen-1-yl]-2,3-dihydrothiophene

C30H28OS — CID 174510657

IUPAC5-[2-(4-ethoxyphenyl)-5,6,7,8-tetrahydrochrysen-1-yl]-2,3-dihydrothiophene
SMILESCCOc1ccc(-c2ccc3c4c(ccc3c2C2=CCCS2)C2=C(CCC=C2)CC4)cc1
InChIInChI=1S/C30H28OS/c1-2-31-22-12-9-21(10-13-22)24-15-16-27-26-14-11-20-6-3-4-7-23(20)25(26)17-18-28(27)30(24)29-8-5-19-32-29/h4,7-10,12-13,15-18H,2-3,5-6,11,14,19H2,1H3
InChIKeyXEIZRWULSBFRJA-UHFFFAOYSA-N
MW436.62 g/mol
LogP8.43
Rot. Bonds4

About 5-[2-(4-ethoxyphenyl)-5,6,7,8-tetrahydrochrysen-1-yl]-2,3-dihydrothiophene

5-[2-(4-ethoxyphenyl)-5,6,7,8-tetrahydrochrysen-1-yl]-2,3-dihydrothiophene (PubChem CID 174510657) has the molecular formula C30H28OS and a molecular weight of 436.62 g/mol. Its IUPAC name is 5-[2-(4-ethoxyphenyl)-5,6,7,8-tetrahydrochrysen-1-yl]-2,3-dihydrothiophene.

Molecular Properties

Compound Name5-[2-(4-ethoxyphenyl)-5,6,7,8-tetrahydrochrysen-1-yl]-2,3-dihydrothiophene
PubChem CID174510657
Molecular FormulaC30H28OS
Molecular Weight436.62 g/mol
Exact Mass436.19
IUPAC Name5-[2-(4-ethoxyphenyl)-5,6,7,8-tetrahydrochrysen-1-yl]-2,3-dihydrothiophene
SMILESCCOc1ccc(-c2ccc3c4c(ccc3c2C2=CCCS2)C2=C(CCC=C2)CC4)cc1
InChIInChI=1S/C30H28OS/c1-2-31-22-12-9-21(10-13-22)24-15-16-27-26-14-11-20-6-3-4-7-23(20)25(26)17-18-28(27)30(24)29-8-5-19-32-29/h4,7-10,12-13,15-18H,2-3,5-6,11,14,19H2,1H3
InChIKeyXEIZRWULSBFRJA-UHFFFAOYSA-N
XLogP8.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethoxyphenyl)-5,6,7,8-tetrahydrochrysen-1-yl]-2,3-dihydrothiophene?
The IUPAC name of 5-[2-(4-ethoxyphenyl)-5,6,7,8-tetrahydrochrysen-1-yl]-2,3-dihydrothiophene (CID 174510657) is 5-[2-(4-ethoxyphenyl)-5,6,7,8-tetrahydrochrysen-1-yl]-2,3-dihydrothiophene.
What is the SMILES notation for 5-[2-(4-ethoxyphenyl)-5,6,7,8-tetrahydrochrysen-1-yl]-2,3-dihydrothiophene?
The canonical SMILES for 5-[2-(4-ethoxyphenyl)-5,6,7,8-tetrahydrochrysen-1-yl]-2,3-dihydrothiophene is CCOc1ccc(-c2ccc3c4c(ccc3c2C2=CCCS2)C2=C(CCC=C2)CC4)cc1.
What is the InChIKey of 5-[2-(4-ethoxyphenyl)-5,6,7,8-tetrahydrochrysen-1-yl]-2,3-dihydrothiophene?
The InChIKey is XEIZRWULSBFRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28OS/c1-2-31-22-12-9-21(10-13-22)24-15-16-27-26-14-11-20-6-3-4-7-23(20)25(26)17-18-28(27)30(24)29-8-5-19-32-29/h4,7-10,12-13,15-18H,2-3,5-6,11,14,19H2,1H3.
What are the key properties of 5-[2-(4-ethoxyphenyl)-5,6,7,8-tetrahydrochrysen-1-yl]-2,3-dihydrothiophene?
5-[2-(4-ethoxyphenyl)-5,6,7,8-tetrahydrochrysen-1-yl]-2,3-dihydrothiophene has a molecular weight of 436.62 g/mol, XLogP of 8.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethoxyphenyl)-5,6,7,8-tetrahydrochrysen-1-yl]-2,3-dihydrothiophene is sourced from PubChem (CID 174510657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).