2-[(E,2S)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)but-3-en-2-yl]-5-(4-methylphenyl)thiophene

C28H25FOS — CID 138984848

IUPAC2-[(E,2S)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)but-3-en-2-yl]-5-(4-methylphenyl)thiophene
SMILESCOc1ccc(C[C@@H](/C=C/c2ccc(F)cc2)c2ccc(-c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C28H25FOS/c1-20-3-10-23(11-4-20)27-17-18-28(31-27)24(12-5-21-6-13-25(29)14-7-21)19-22-8-15-26(30-2)16-9-22/h3-18,24H,19H2,1-2H3/b12-5+/t24-/m1/s1
InChIKeyNYHGRFUTPDTSBZ-ACSGXXPCSA-N
MW428.57 g/mol
LogP7.91
Rot. Bonds7

About 2-[(E,2S)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)but-3-en-2-yl]-5-(4-methylphenyl)thiophene

2-[(E,2S)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)but-3-en-2-yl]-5-(4-methylphenyl)thiophene (PubChem CID 138984848) has the molecular formula C28H25FOS and a molecular weight of 428.57 g/mol. Its IUPAC name is 2-[(E,2S)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)but-3-en-2-yl]-5-(4-methylphenyl)thiophene.

Molecular Properties

Compound Name2-[(E,2S)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)but-3-en-2-yl]-5-(4-methylphenyl)thiophene
PubChem CID138984848
Molecular FormulaC28H25FOS
Molecular Weight428.57 g/mol
Exact Mass428.16
IUPAC Name2-[(E,2S)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)but-3-en-2-yl]-5-(4-methylphenyl)thiophene
SMILESCOc1ccc(C[C@@H](/C=C/c2ccc(F)cc2)c2ccc(-c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C28H25FOS/c1-20-3-10-23(11-4-20)27-17-18-28(31-27)24(12-5-21-6-13-25(29)14-7-21)19-22-8-15-26(30-2)16-9-22/h3-18,24H,19H2,1-2H3/b12-5+/t24-/m1/s1
InChIKeyNYHGRFUTPDTSBZ-ACSGXXPCSA-N
XLogP7.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,2S)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)but-3-en-2-yl]-5-(4-methylphenyl)thiophene?
The IUPAC name of 2-[(E,2S)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)but-3-en-2-yl]-5-(4-methylphenyl)thiophene (CID 138984848) is 2-[(E,2S)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)but-3-en-2-yl]-5-(4-methylphenyl)thiophene.
What is the SMILES notation for 2-[(E,2S)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)but-3-en-2-yl]-5-(4-methylphenyl)thiophene?
The canonical SMILES for 2-[(E,2S)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)but-3-en-2-yl]-5-(4-methylphenyl)thiophene is COc1ccc(C[C@@H](/C=C/c2ccc(F)cc2)c2ccc(-c3ccc(C)cc3)s2)cc1.
What is the InChIKey of 2-[(E,2S)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)but-3-en-2-yl]-5-(4-methylphenyl)thiophene?
The InChIKey is NYHGRFUTPDTSBZ-ACSGXXPCSA-N. The full InChI is InChI=1S/C28H25FOS/c1-20-3-10-23(11-4-20)27-17-18-28(31-27)24(12-5-21-6-13-25(29)14-7-21)19-22-8-15-26(30-2)16-9-22/h3-18,24H,19H2,1-2H3/b12-5+/t24-/m1/s1.
What are the key properties of 2-[(E,2S)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)but-3-en-2-yl]-5-(4-methylphenyl)thiophene?
2-[(E,2S)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)but-3-en-2-yl]-5-(4-methylphenyl)thiophene has a molecular weight of 428.57 g/mol, XLogP of 7.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,2S)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)but-3-en-2-yl]-5-(4-methylphenyl)thiophene is sourced from PubChem (CID 138984848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).