4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanylphenyl]phenoxy]butyl 2-fluoroprop-2-enoate

C31H29FO7S — CID 155242045

IUPAC4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanylphenyl]phenoxy]butyl 2-fluoroprop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C(=O)Sc2ccc(-c3ccc(OCCCCOC(=O)C(=C)F)cc3)cc2)cc1
InChIInChI=1S/C31H29FO7S/c1-3-29(33)38-21-20-37-27-14-8-25(9-15-27)31(35)40-28-16-10-24(11-17-28)23-6-12-26(13-7-23)36-18-4-5-19-39-30(34)22(2)32/h3,6-17H,1-2,4-5,18-21H2
InChIKeySOTFAHFAJCKENF-UHFFFAOYSA-N
MW564.63 g/mol
LogP6.58
Rot. Bonds15

About 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanylphenyl]phenoxy]butyl 2-fluoroprop-2-enoate

4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanylphenyl]phenoxy]butyl 2-fluoroprop-2-enoate (PubChem CID 155242045) has the molecular formula C31H29FO7S and a molecular weight of 564.63 g/mol. Its IUPAC name is 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanylphenyl]phenoxy]butyl 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanylphenyl]phenoxy]butyl 2-fluoroprop-2-enoate
PubChem CID155242045
Molecular FormulaC31H29FO7S
Molecular Weight564.63 g/mol
Exact Mass564.16
IUPAC Name4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanylphenyl]phenoxy]butyl 2-fluoroprop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C(=O)Sc2ccc(-c3ccc(OCCCCOC(=O)C(=C)F)cc3)cc2)cc1
InChIInChI=1S/C31H29FO7S/c1-3-29(33)38-21-20-37-27-14-8-25(9-15-27)31(35)40-28-16-10-24(11-17-28)23-6-12-26(13-7-23)36-18-4-5-19-39-30(34)22(2)32/h3,6-17H,1-2,4-5,18-21H2
InChIKeySOTFAHFAJCKENF-UHFFFAOYSA-N
XLogP6.58
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 56.58
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 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanylphenyl]phenoxy]butyl 2-fluoroprop-2-enoate?
The IUPAC name of 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanylphenyl]phenoxy]butyl 2-fluoroprop-2-enoate (CID 155242045) is 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanylphenyl]phenoxy]butyl 2-fluoroprop-2-enoate.
What is the SMILES notation for 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanylphenyl]phenoxy]butyl 2-fluoroprop-2-enoate?
The canonical SMILES for 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanylphenyl]phenoxy]butyl 2-fluoroprop-2-enoate is C=CC(=O)OCCOc1ccc(C(=O)Sc2ccc(-c3ccc(OCCCCOC(=O)C(=C)F)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanylphenyl]phenoxy]butyl 2-fluoroprop-2-enoate?
The InChIKey is SOTFAHFAJCKENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FO7S/c1-3-29(33)38-21-20-37-27-14-8-25(9-15-27)31(35)40-28-16-10-24(11-17-28)23-6-12-26(13-7-23)36-18-4-5-19-39-30(34)22(2)32/h3,6-17H,1-2,4-5,18-21H2.
What are the key properties of 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanylphenyl]phenoxy]butyl 2-fluoroprop-2-enoate?
4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanylphenyl]phenoxy]butyl 2-fluoroprop-2-enoate has a molecular weight of 564.63 g/mol, XLogP of 6.58, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanylphenyl]phenoxy]butyl 2-fluoroprop-2-enoate is sourced from PubChem (CID 155242045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).