2-[4-[4-[6-(1-hydroxy-2-methylprop-2-enoxy)naphthalen-2-yl]benzoyl]sulfanyl-2-methylphenoxy]ethyl 2-fluoroprop-2-enoate

C33H29FO6S — CID 155241983

IUPAC2-[4-[4-[6-(1-hydroxy-2-methylprop-2-enoxy)naphthalen-2-yl]benzoyl]sulfanyl-2-methylphenoxy]ethyl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCCOc1ccc(SC(=O)c2ccc(-c3ccc4cc(OC(O)C(=C)C)ccc4c3)cc2)cc1C
InChIInChI=1S/C33H29FO6S/c1-20(2)31(35)40-28-12-11-26-18-25(9-10-27(26)19-28)23-5-7-24(8-6-23)33(37)41-29-13-14-30(21(3)17-29)38-15-16-39-32(36)22(4)34/h5-14,17-19,31,35H,1,4,15-16H2,2-3H3
InChIKeyYLVPUWVHJVFVSD-UHFFFAOYSA-N
MW572.65 g/mol
LogP7.43
Rot. Bonds11

About 2-[4-[4-[6-(1-hydroxy-2-methylprop-2-enoxy)naphthalen-2-yl]benzoyl]sulfanyl-2-methylphenoxy]ethyl 2-fluoroprop-2-enoate

2-[4-[4-[6-(1-hydroxy-2-methylprop-2-enoxy)naphthalen-2-yl]benzoyl]sulfanyl-2-methylphenoxy]ethyl 2-fluoroprop-2-enoate (PubChem CID 155241983) has the molecular formula C33H29FO6S and a molecular weight of 572.65 g/mol. Its IUPAC name is 2-[4-[4-[6-(1-hydroxy-2-methylprop-2-enoxy)naphthalen-2-yl]benzoyl]sulfanyl-2-methylphenoxy]ethyl 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name2-[4-[4-[6-(1-hydroxy-2-methylprop-2-enoxy)naphthalen-2-yl]benzoyl]sulfanyl-2-methylphenoxy]ethyl 2-fluoroprop-2-enoate
PubChem CID155241983
Molecular FormulaC33H29FO6S
Molecular Weight572.65 g/mol
Exact Mass572.17
IUPAC Name2-[4-[4-[6-(1-hydroxy-2-methylprop-2-enoxy)naphthalen-2-yl]benzoyl]sulfanyl-2-methylphenoxy]ethyl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCCOc1ccc(SC(=O)c2ccc(-c3ccc4cc(OC(O)C(=C)C)ccc4c3)cc2)cc1C
InChIInChI=1S/C33H29FO6S/c1-20(2)31(35)40-28-12-11-26-18-25(9-10-27(26)19-28)23-5-7-24(8-6-23)33(37)41-29-13-14-30(21(3)17-29)38-15-16-39-32(36)22(4)34/h5-14,17-19,31,35H,1,4,15-16H2,2-3H3
InChIKeyYLVPUWVHJVFVSD-UHFFFAOYSA-N
XLogP7.43
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[6-(1-hydroxy-2-methylprop-2-enoxy)naphthalen-2-yl]benzoyl]sulfanyl-2-methylphenoxy]ethyl 2-fluoroprop-2-enoate?
The IUPAC name of 2-[4-[4-[6-(1-hydroxy-2-methylprop-2-enoxy)naphthalen-2-yl]benzoyl]sulfanyl-2-methylphenoxy]ethyl 2-fluoroprop-2-enoate (CID 155241983) is 2-[4-[4-[6-(1-hydroxy-2-methylprop-2-enoxy)naphthalen-2-yl]benzoyl]sulfanyl-2-methylphenoxy]ethyl 2-fluoroprop-2-enoate.
What is the SMILES notation for 2-[4-[4-[6-(1-hydroxy-2-methylprop-2-enoxy)naphthalen-2-yl]benzoyl]sulfanyl-2-methylphenoxy]ethyl 2-fluoroprop-2-enoate?
The canonical SMILES for 2-[4-[4-[6-(1-hydroxy-2-methylprop-2-enoxy)naphthalen-2-yl]benzoyl]sulfanyl-2-methylphenoxy]ethyl 2-fluoroprop-2-enoate is C=C(F)C(=O)OCCOc1ccc(SC(=O)c2ccc(-c3ccc4cc(OC(O)C(=C)C)ccc4c3)cc2)cc1C.
What is the InChIKey of 2-[4-[4-[6-(1-hydroxy-2-methylprop-2-enoxy)naphthalen-2-yl]benzoyl]sulfanyl-2-methylphenoxy]ethyl 2-fluoroprop-2-enoate?
The InChIKey is YLVPUWVHJVFVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FO6S/c1-20(2)31(35)40-28-12-11-26-18-25(9-10-27(26)19-28)23-5-7-24(8-6-23)33(37)41-29-13-14-30(21(3)17-29)38-15-16-39-32(36)22(4)34/h5-14,17-19,31,35H,1,4,15-16H2,2-3H3.
What are the key properties of 2-[4-[4-[6-(1-hydroxy-2-methylprop-2-enoxy)naphthalen-2-yl]benzoyl]sulfanyl-2-methylphenoxy]ethyl 2-fluoroprop-2-enoate?
2-[4-[4-[6-(1-hydroxy-2-methylprop-2-enoxy)naphthalen-2-yl]benzoyl]sulfanyl-2-methylphenoxy]ethyl 2-fluoroprop-2-enoate has a molecular weight of 572.65 g/mol, XLogP of 7.43, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-(1-hydroxy-2-methylprop-2-enoxy)naphthalen-2-yl]benzoyl]sulfanyl-2-methylphenoxy]ethyl 2-fluoroprop-2-enoate is sourced from PubChem (CID 155241983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).