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

C31H25FO6S — CID 155241702

IUPAC4-[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenoxy]butyl 2-fluoroprop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(ccc3cc(SC(=O)c4ccc(OCCCCOC(=O)C(=C)F)cc4)ccc32)c1
InChIInChI=1S/C31H25FO6S/c1-3-29(33)38-25-12-14-27-22(18-25)6-7-23-19-26(13-15-28(23)27)39-31(35)21-8-10-24(11-9-21)36-16-4-5-17-37-30(34)20(2)32/h3,6-15,18-19H,1-2,4-5,16-17H2
InChIKeyDVSIPRWFHUOZDH-UHFFFAOYSA-N
MW544.60 g/mol
LogP7.20
Rot. Bonds11

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

4-[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenoxy]butyl 2-fluoroprop-2-enoate (PubChem CID 155241702) has the molecular formula C31H25FO6S and a molecular weight of 544.60 g/mol. Its IUPAC name is 4-[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenoxy]butyl 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name4-[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenoxy]butyl 2-fluoroprop-2-enoate
PubChem CID155241702
Molecular FormulaC31H25FO6S
Molecular Weight544.60 g/mol
Exact Mass544.14
IUPAC Name4-[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenoxy]butyl 2-fluoroprop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(ccc3cc(SC(=O)c4ccc(OCCCCOC(=O)C(=C)F)cc4)ccc32)c1
InChIInChI=1S/C31H25FO6S/c1-3-29(33)38-25-12-14-27-22(18-25)6-7-23-19-26(13-15-28(23)27)39-31(35)21-8-10-24(11-9-21)36-16-4-5-17-37-30(34)20(2)32/h3,6-15,18-19H,1-2,4-5,16-17H2
InChIKeyDVSIPRWFHUOZDH-UHFFFAOYSA-N
XLogP7.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 57.20
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 4-[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenoxy]butyl 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 4-[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenoxy]butyl 2-fluoroprop-2-enoate?
The IUPAC name of 4-[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenoxy]butyl 2-fluoroprop-2-enoate (CID 155241702) is 4-[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenoxy]butyl 2-fluoroprop-2-enoate.
What is the SMILES notation for 4-[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenoxy]butyl 2-fluoroprop-2-enoate?
The canonical SMILES for 4-[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenoxy]butyl 2-fluoroprop-2-enoate is C=CC(=O)Oc1ccc2c(ccc3cc(SC(=O)c4ccc(OCCCCOC(=O)C(=C)F)cc4)ccc32)c1.
What is the InChIKey of 4-[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenoxy]butyl 2-fluoroprop-2-enoate?
The InChIKey is DVSIPRWFHUOZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FO6S/c1-3-29(33)38-25-12-14-27-22(18-25)6-7-23-19-26(13-15-28(23)27)39-31(35)21-8-10-24(11-9-21)36-16-4-5-17-37-30(34)20(2)32/h3,6-15,18-19H,1-2,4-5,16-17H2.
What are the key properties of 4-[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenoxy]butyl 2-fluoroprop-2-enoate?
4-[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenoxy]butyl 2-fluoroprop-2-enoate has a molecular weight of 544.60 g/mol, XLogP of 7.20, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenoxy]butyl 2-fluoroprop-2-enoate is sourced from PubChem (CID 155241702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).