methyl 2-[5-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-5-prop-1-enylcyclohexa-1,3-dien-1-yl]sulfanylbenzoate

C41H41FO5S — CID 142641925

About methyl 2-[5-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-5-prop-1-enylcyclohexa-1,3-dien-1-yl]sulfanylbenzoate

methyl 2-[5-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-5-prop-1-enylcyclohexa-1,3-dien-1-yl]sulfanylbenzoate (PubChem CID 142641925) has the molecular formula C41H41FO5S and a molecular weight of 664.84 g/mol. Its IUPAC name is methyl 2-[5-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-5-prop-1-enylcyclohexa-1,3-dien-1-yl]sulfanylbenzoate.

Molecular Properties

• Compound Name: methyl 2-[5-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-5-prop-1-enylcyclohexa-1,3-dien-1-yl]sulfanylbenzoate
• PubChem CID: 142641925
• Molecular Formula: C41H41FO5S
• Molecular Weight: 664.84 g/mol
• Exact Mass: 664.27
• IUPAC Name: methyl 2-[5-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-5-prop-1-enylcyclohexa-1,3-dien-1-yl]sulfanylbenzoate
• SMILES: CC=CC1(OCCCOc2cc(OCc3ccccc3)c(-c3ccc(F)cc3)cc2CC)C=CC=C(Sc2ccccc2C(=O)OC)C1
• InChI: InChI=1S/C41H41FO5S/c1-4-22-41(23-11-15-34(28-41)48-39-17-10-9-16-35(39)40(43)44-3)47-25-12-24-45-37-27-38(46-29-30-13-7-6-8-14-30)36(26-31(37)5-2)32-18-20-33(42)21-19-32/h4,6-11,13-23,26-27H,5,12,24-25,28-29H2,1-3H3
• InChIKey: RYODZBJSPVKGSZ-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 53.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.84
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-5-prop-1-enylcyclohexa-1,3-dien-1-yl]sulfanylbenzoate?

The IUPAC name of methyl 2-[5-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-5-prop-1-enylcyclohexa-1,3-dien-1-yl]sulfanylbenzoate (CID 142641925) is methyl 2-[5-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-5-prop-1-enylcyclohexa-1,3-dien-1-yl]sulfanylbenzoate.

What is the SMILES notation for methyl 2-[5-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-5-prop-1-enylcyclohexa-1,3-dien-1-yl]sulfanylbenzoate?

The canonical SMILES for methyl 2-[5-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-5-prop-1-enylcyclohexa-1,3-dien-1-yl]sulfanylbenzoate is CC=CC1(OCCCOc2cc(OCc3ccccc3)c(-c3ccc(F)cc3)cc2CC)C=CC=C(Sc2ccccc2C(=O)OC)C1.

What is the InChIKey of methyl 2-[5-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-5-prop-1-enylcyclohexa-1,3-dien-1-yl]sulfanylbenzoate?

The InChIKey is RYODZBJSPVKGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41FO5S/c1-4-22-41(23-11-15-34(28-41)48-39-17-10-9-16-35(39)40(43)44-3)47-25-12-24-45-37-27-38(46-29-30-13-7-6-8-14-30)36(26-31(37)5-2)32-18-20-33(42)21-19-32/h4,6-11,13-23,26-27H,5,12,24-25,28-29H2,1-3H3.

What are the key properties of methyl 2-[5-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-5-prop-1-enylcyclohexa-1,3-dien-1-yl]sulfanylbenzoate?

methyl 2-[5-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-5-prop-1-enylcyclohexa-1,3-dien-1-yl]sulfanylbenzoate has a molecular weight of 664.84 g/mol, XLogP of 10.16, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-5-prop-1-enylcyclohexa-1,3-dien-1-yl]sulfanylbenzoate is sourced from PubChem (CID 142641925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).