2-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]ethyl 2-fluoroprop-2-enoate

C30H27FO7S — CID 155241884

IUPAC2-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]ethyl 2-fluoroprop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(SC(=O)c3ccc(OCCOC(=O)C(=C)F)cc3)cc2)cc1
InChIInChI=1S/C30H27FO7S/c1-3-28(32)37-18-4-17-35-25-11-5-22(6-12-25)23-9-15-27(16-10-23)39-30(34)24-7-13-26(14-8-24)36-19-20-38-29(33)21(2)31/h3,5-16H,1-2,4,17-20H2
InChIKeyLXRBTTXSVGTEGI-UHFFFAOYSA-N
MW550.60 g/mol
LogP6.19
Rot. Bonds14

About 2-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]ethyl 2-fluoroprop-2-enoate

2-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]ethyl 2-fluoroprop-2-enoate (PubChem CID 155241884) has the molecular formula C30H27FO7S and a molecular weight of 550.60 g/mol. Its IUPAC name is 2-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]ethyl 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name2-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]ethyl 2-fluoroprop-2-enoate
PubChem CID155241884
Molecular FormulaC30H27FO7S
Molecular Weight550.60 g/mol
Exact Mass550.15
IUPAC Name2-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]ethyl 2-fluoroprop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(SC(=O)c3ccc(OCCOC(=O)C(=C)F)cc3)cc2)cc1
InChIInChI=1S/C30H27FO7S/c1-3-28(32)37-18-4-17-35-25-11-5-22(6-12-25)23-9-15-27(16-10-23)39-30(34)24-7-13-26(14-8-24)36-19-20-38-29(33)21(2)31/h3,5-16H,1-2,4,17-20H2
InChIKeyLXRBTTXSVGTEGI-UHFFFAOYSA-N
XLogP6.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.60
LogP ≤ 56.19
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-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]ethyl 2-fluoroprop-2-enoate?
The IUPAC name of 2-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]ethyl 2-fluoroprop-2-enoate (CID 155241884) is 2-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]ethyl 2-fluoroprop-2-enoate.
What is the SMILES notation for 2-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]ethyl 2-fluoroprop-2-enoate?
The canonical SMILES for 2-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]ethyl 2-fluoroprop-2-enoate is C=CC(=O)OCCCOc1ccc(-c2ccc(SC(=O)c3ccc(OCCOC(=O)C(=C)F)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]ethyl 2-fluoroprop-2-enoate?
The InChIKey is LXRBTTXSVGTEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FO7S/c1-3-28(32)37-18-4-17-35-25-11-5-22(6-12-25)23-9-15-27(16-10-23)39-30(34)24-7-13-26(14-8-24)36-19-20-38-29(33)21(2)31/h3,5-16H,1-2,4,17-20H2.
What are the key properties of 2-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]ethyl 2-fluoroprop-2-enoate?
2-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]ethyl 2-fluoroprop-2-enoate has a molecular weight of 550.60 g/mol, XLogP of 6.19, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]ethyl 2-fluoroprop-2-enoate is sourced from PubChem (CID 155241884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).