ethyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate

C31H29FO4S — CID 102381361

About ethyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate

ethyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate (PubChem CID 102381361) has the molecular formula C31H29FO4S and a molecular weight of 516.63 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
• PubChem CID: 102381361
• Molecular Formula: C31H29FO4S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.18
• IUPAC Name: ethyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(OC/C=C(/c2ccc(F)cc2)c2ccc(-c3ccc(C)s3)cc2)cc1C
• InChI: InChI=1S/C31H29FO4S/c1-4-34-31(33)20-36-29-15-14-27(19-21(29)2)35-18-17-28(24-10-12-26(32)13-11-24)23-6-8-25(9-7-23)30-16-5-22(3)37-30/h5-17,19H,4,18,20H2,1-3H3/b28-17+
• InChIKey: OPBQDSKYYGUCRS-OGLMXYFKSA-N
• XLogP: 7.62
• TPSA: 44.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate (CID 102381361) is ethyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(OC/C=C(/c2ccc(F)cc2)c2ccc(-c3ccc(C)s3)cc2)cc1C.

What is the InChIKey of ethyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?

The InChIKey is OPBQDSKYYGUCRS-OGLMXYFKSA-N. The full InChI is InChI=1S/C31H29FO4S/c1-4-34-31(33)20-36-29-15-14-27(19-21(29)2)35-18-17-28(24-10-12-26(32)13-11-24)23-6-8-25(9-7-23)30-16-5-22(3)37-30/h5-17,19H,4,18,20H2,1-3H3/b28-17+.

What are the key properties of ethyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?

ethyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate has a molecular weight of 516.63 g/mol, XLogP of 7.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate is sourced from PubChem (CID 102381361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).