4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)butoxy]benzoyl]sulfanylphenyl]-2-methylphenoxy]butyl 2-fluoroprop-2-enoate

C35H34FNO7S — CID 155242039

IUPAC4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)butoxy]benzoyl]sulfanylphenyl]-2-methylphenoxy]butyl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCCCCOc1ccc(-c2ccc(SC(=O)c3ccc(OCCCCN4C(=O)C=CC4=O)cc3)cc2)cc1C
InChIInChI=1S/C35H34FNO7S/c1-24-23-28(11-16-31(24)43-21-5-6-22-44-34(40)25(2)36)26-9-14-30(15-10-26)45-35(41)27-7-12-29(13-8-27)42-20-4-3-19-37-32(38)17-18-33(37)39/h7-18,23H,2-6,19-22H2,1H3
InChIKeyWAJFSDJOZFKYPU-UHFFFAOYSA-N
MW631.72 g/mol
LogP6.86
Rot. Bonds16

About 4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)butoxy]benzoyl]sulfanylphenyl]-2-methylphenoxy]butyl 2-fluoroprop-2-enoate

4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)butoxy]benzoyl]sulfanylphenyl]-2-methylphenoxy]butyl 2-fluoroprop-2-enoate (PubChem CID 155242039) has the molecular formula C35H34FNO7S and a molecular weight of 631.72 g/mol. Its IUPAC name is 4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)butoxy]benzoyl]sulfanylphenyl]-2-methylphenoxy]butyl 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)butoxy]benzoyl]sulfanylphenyl]-2-methylphenoxy]butyl 2-fluoroprop-2-enoate
PubChem CID155242039
Molecular FormulaC35H34FNO7S
Molecular Weight631.72 g/mol
Exact Mass631.20
IUPAC Name4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)butoxy]benzoyl]sulfanylphenyl]-2-methylphenoxy]butyl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCCCCOc1ccc(-c2ccc(SC(=O)c3ccc(OCCCCN4C(=O)C=CC4=O)cc3)cc2)cc1C
InChIInChI=1S/C35H34FNO7S/c1-24-23-28(11-16-31(24)43-21-5-6-22-44-34(40)25(2)36)26-9-14-30(15-10-26)45-35(41)27-7-12-29(13-8-27)42-20-4-3-19-37-32(38)17-18-33(37)39/h7-18,23H,2-6,19-22H2,1H3
InChIKeyWAJFSDJOZFKYPU-UHFFFAOYSA-N
XLogP6.86
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.72
LogP ≤ 56.86
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate
CID 155241974
4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 155241445
3-[2-fluoro-4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate
CID 155241468
4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate
CID 155241438
ethenyl 2-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenyl]sulfanylcarbonyl-2-ethylphenoxy]acetate
CID 155241629
4-[4-[4-[2-[4-[[2-methyl-4-[2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanylphenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate
CID 167346166
2-[4-[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]sulfanyl-3-oxoprop-1-enyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 155242065
[4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 155241826
S-(4-methylphenyl) 4-hexoxybenzenecarbothioate
CID 71385543
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
CID 139409087
1-O-[3-[4-[[7-[3-(2,5-dioxopyrrol-1-yl)propoxy]-9-methyl-9H-fluoren-2-yl]oxycarbonyl]-2-methylphenoxy]propyl] 4-O-propyl 2-methylidenebutanedioate
CID 154625123
S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
CID 101070502

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)butoxy]benzoyl]sulfanylphenyl]-2-methylphenoxy]butyl 2-fluoroprop-2-enoate?
The IUPAC name of 4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)butoxy]benzoyl]sulfanylphenyl]-2-methylphenoxy]butyl 2-fluoroprop-2-enoate (CID 155242039) is 4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)butoxy]benzoyl]sulfanylphenyl]-2-methylphenoxy]butyl 2-fluoroprop-2-enoate.
What is the SMILES notation for 4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)butoxy]benzoyl]sulfanylphenyl]-2-methylphenoxy]butyl 2-fluoroprop-2-enoate?
The canonical SMILES for 4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)butoxy]benzoyl]sulfanylphenyl]-2-methylphenoxy]butyl 2-fluoroprop-2-enoate is C=C(F)C(=O)OCCCCOc1ccc(-c2ccc(SC(=O)c3ccc(OCCCCN4C(=O)C=CC4=O)cc3)cc2)cc1C.
What is the InChIKey of 4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)butoxy]benzoyl]sulfanylphenyl]-2-methylphenoxy]butyl 2-fluoroprop-2-enoate?
The InChIKey is WAJFSDJOZFKYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FNO7S/c1-24-23-28(11-16-31(24)43-21-5-6-22-44-34(40)25(2)36)26-9-14-30(15-10-26)45-35(41)27-7-12-29(13-8-27)42-20-4-3-19-37-32(38)17-18-33(37)39/h7-18,23H,2-6,19-22H2,1H3.
What are the key properties of 4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)butoxy]benzoyl]sulfanylphenyl]-2-methylphenoxy]butyl 2-fluoroprop-2-enoate?
4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)butoxy]benzoyl]sulfanylphenyl]-2-methylphenoxy]butyl 2-fluoroprop-2-enoate has a molecular weight of 631.72 g/mol, XLogP of 6.86, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)butoxy]benzoyl]sulfanylphenyl]-2-methylphenoxy]butyl 2-fluoroprop-2-enoate is sourced from PubChem (CID 155242039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).