3-[4-[4-(4-prop-2-enoyloxyphenyl)benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate

C28H23FO6S — CID 155241471

IUPAC3-[4-[4-(4-prop-2-enoyloxyphenyl)benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(C(=O)Sc3ccc(OCCCOC(=O)C(=C)F)cc3)cc2)cc1
InChIInChI=1S/C28H23FO6S/c1-3-26(30)35-24-11-9-21(10-12-24)20-5-7-22(8-6-20)28(32)36-25-15-13-23(14-16-25)33-17-4-18-34-27(31)19(2)29/h3,5-16H,1-2,4,17-18H2
InChIKeyKQRZLKKXDJOKFP-UHFFFAOYSA-N
MW506.55 g/mol
LogP6.17
Rot. Bonds11

About 3-[4-[4-(4-prop-2-enoyloxyphenyl)benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate

3-[4-[4-(4-prop-2-enoyloxyphenyl)benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate (PubChem CID 155241471) has the molecular formula C28H23FO6S and a molecular weight of 506.55 g/mol. Its IUPAC name is 3-[4-[4-(4-prop-2-enoyloxyphenyl)benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name3-[4-[4-(4-prop-2-enoyloxyphenyl)benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate
PubChem CID155241471
Molecular FormulaC28H23FO6S
Molecular Weight506.55 g/mol
Exact Mass506.12
IUPAC Name3-[4-[4-(4-prop-2-enoyloxyphenyl)benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(C(=O)Sc3ccc(OCCCOC(=O)C(=C)F)cc3)cc2)cc1
InChIInChI=1S/C28H23FO6S/c1-3-26(30)35-24-11-9-21(10-12-24)20-5-7-22(8-6-20)28(32)36-25-15-13-23(14-16-25)33-17-4-18-34-27(31)19(2)29/h3,5-16H,1-2,4,17-18H2
InChIKeyKQRZLKKXDJOKFP-UHFFFAOYSA-N
XLogP6.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(4-prop-2-enoyloxyphenyl)benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-prop-2-enoyloxyphenyl)benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate?
The IUPAC name of 3-[4-[4-(4-prop-2-enoyloxyphenyl)benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate (CID 155241471) is 3-[4-[4-(4-prop-2-enoyloxyphenyl)benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate.
What is the SMILES notation for 3-[4-[4-(4-prop-2-enoyloxyphenyl)benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate?
The canonical SMILES for 3-[4-[4-(4-prop-2-enoyloxyphenyl)benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(C(=O)Sc3ccc(OCCCOC(=O)C(=C)F)cc3)cc2)cc1.
What is the InChIKey of 3-[4-[4-(4-prop-2-enoyloxyphenyl)benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate?
The InChIKey is KQRZLKKXDJOKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FO6S/c1-3-26(30)35-24-11-9-21(10-12-24)20-5-7-22(8-6-20)28(32)36-25-15-13-23(14-16-25)33-17-4-18-34-27(31)19(2)29/h3,5-16H,1-2,4,17-18H2.
What are the key properties of 3-[4-[4-(4-prop-2-enoyloxyphenyl)benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate?
3-[4-[4-(4-prop-2-enoyloxyphenyl)benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate has a molecular weight of 506.55 g/mol, XLogP of 6.17, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-prop-2-enoyloxyphenyl)benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate is sourced from PubChem (CID 155241471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).