2-[6-[4-[4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyethyl 2-methylprop-2-enoate

C38H37FO7S — CID 155241845

IUPAC2-[6-[4-[4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc2cc(C(=O)Sc3ccc(-c4ccc(OCCCCCCOC(=O)C(=C)F)cc4)cc3)ccc2c1
InChIInChI=1S/C38H37FO7S/c1-26(2)36(40)46-23-22-44-34-17-12-30-24-32(9-8-31(30)25-34)38(42)47-35-18-13-29(14-19-35)28-10-15-33(16-11-28)43-20-6-4-5-7-21-45-37(41)27(3)39/h8-19,24-25H,1,3-7,20-23H2,2H3
InChIKeyKMANBPZVIUJIPV-UHFFFAOYSA-N
MW656.77 g/mol
LogP8.90
Rot. Bonds17

About 2-[6-[4-[4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyethyl 2-methylprop-2-enoate

2-[6-[4-[4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyethyl 2-methylprop-2-enoate (PubChem CID 155241845) has the molecular formula C38H37FO7S and a molecular weight of 656.77 g/mol. Its IUPAC name is 2-[6-[4-[4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[6-[4-[4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyethyl 2-methylprop-2-enoate
PubChem CID155241845
Molecular FormulaC38H37FO7S
Molecular Weight656.77 g/mol
Exact Mass656.22
IUPAC Name2-[6-[4-[4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc2cc(C(=O)Sc3ccc(-c4ccc(OCCCCCCOC(=O)C(=C)F)cc4)cc3)ccc2c1
InChIInChI=1S/C38H37FO7S/c1-26(2)36(40)46-23-22-44-34-17-12-30-24-32(9-8-31(30)25-34)38(42)47-35-18-13-29(14-19-35)28-10-15-33(16-11-28)43-20-6-4-5-7-21-45-37(41)27(3)39/h8-19,24-25H,1,3-7,20-23H2,2H3
InChIKeyKMANBPZVIUJIPV-UHFFFAOYSA-N
XLogP8.90
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.77
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[6-[4-[4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyethyl 2-methylprop-2-enoate (CID 155241845) is 2-[6-[4-[4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[6-[4-[4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[6-[4-[4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc2cc(C(=O)Sc3ccc(-c4ccc(OCCCCCCOC(=O)C(=C)F)cc4)cc3)ccc2c1.
What is the InChIKey of 2-[6-[4-[4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is KMANBPZVIUJIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FO7S/c1-26(2)36(40)46-23-22-44-34-17-12-30-24-32(9-8-31(30)25-34)38(42)47-35-18-13-29(14-19-35)28-10-15-33(16-11-28)43-20-6-4-5-7-21-45-37(41)27(3)39/h8-19,24-25H,1,3-7,20-23H2,2H3.
What are the key properties of 2-[6-[4-[4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyethyl 2-methylprop-2-enoate?
2-[6-[4-[4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 656.77 g/mol, XLogP of 8.90, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 155241845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).