[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenyl] 2-fluoroprop-2-enoate

C27H17FO5S — CID 155241710

IUPAC[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenyl] 2-fluoroprop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(ccc3cc(SC(=O)c4ccc(OC(=O)C(=C)F)cc4)ccc32)c1
InChIInChI=1S/C27H17FO5S/c1-3-25(29)32-21-10-12-23-18(14-21)4-5-19-15-22(11-13-24(19)23)34-27(31)17-6-8-20(9-7-17)33-26(30)16(2)28/h3-15H,1-2H2
InChIKeyHLPNYQJQQDDXLC-UHFFFAOYSA-N
MW472.49 g/mol
LogP6.41
Rot. Bonds6

About [4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenyl] 2-fluoroprop-2-enoate

[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenyl] 2-fluoroprop-2-enoate (PubChem CID 155241710) has the molecular formula C27H17FO5S and a molecular weight of 472.49 g/mol. Its IUPAC name is [4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenyl] 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenyl] 2-fluoroprop-2-enoate
PubChem CID155241710
Molecular FormulaC27H17FO5S
Molecular Weight472.49 g/mol
Exact Mass472.08
IUPAC Name[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenyl] 2-fluoroprop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(ccc3cc(SC(=O)c4ccc(OC(=O)C(=C)F)cc4)ccc32)c1
InChIInChI=1S/C27H17FO5S/c1-3-25(29)32-21-10-12-23-18(14-21)4-5-19-15-22(11-13-24(19)23)34-27(31)17-6-8-20(9-7-17)33-26(30)16(2)28/h3-15H,1-2H2
InChIKeyHLPNYQJQQDDXLC-UHFFFAOYSA-N
XLogP6.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenyl] 2-fluoroprop-2-enoate?
The IUPAC name of [4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenyl] 2-fluoroprop-2-enoate (CID 155241710) is [4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenyl] 2-fluoroprop-2-enoate.
What is the SMILES notation for [4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenyl] 2-fluoroprop-2-enoate?
The canonical SMILES for [4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenyl] 2-fluoroprop-2-enoate is C=CC(=O)Oc1ccc2c(ccc3cc(SC(=O)c4ccc(OC(=O)C(=C)F)cc4)ccc32)c1.
What is the InChIKey of [4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenyl] 2-fluoroprop-2-enoate?
The InChIKey is HLPNYQJQQDDXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FO5S/c1-3-25(29)32-21-10-12-23-18(14-21)4-5-19-15-22(11-13-24(19)23)34-27(31)17-6-8-20(9-7-17)33-26(30)16(2)28/h3-15H,1-2H2.
What are the key properties of [4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenyl] 2-fluoroprop-2-enoate?
[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenyl] 2-fluoroprop-2-enoate has a molecular weight of 472.49 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenyl] 2-fluoroprop-2-enoate is sourced from PubChem (CID 155241710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).