methyl 4-[(Z)-4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]sulfanylbenzoate

C27H26F2O2S — CID 90331117

IUPACmethyl 4-[(Z)-4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(SCCC/C(=C/c2ccc(C)c(C)c2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C27H26F2O2S/c1-18-6-7-20(13-19(18)2)14-22(23-15-24(28)17-25(29)16-23)5-4-12-32-26-10-8-21(9-11-26)27(30)31-3/h6-11,13-17H,4-5,12H2,1-3H3/b22-14-
InChIKeyMHKAVPDJDPEDNV-HMAPJEAMSA-N
MW452.57 g/mol
LogP7.48
Rot. Bonds8

About methyl 4-[(Z)-4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]sulfanylbenzoate

methyl 4-[(Z)-4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]sulfanylbenzoate (PubChem CID 90331117) has the molecular formula C27H26F2O2S and a molecular weight of 452.57 g/mol. Its IUPAC name is methyl 4-[(Z)-4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]sulfanylbenzoate
PubChem CID90331117
Molecular FormulaC27H26F2O2S
Molecular Weight452.57 g/mol
Exact Mass452.16
IUPAC Namemethyl 4-[(Z)-4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(SCCC/C(=C/c2ccc(C)c(C)c2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C27H26F2O2S/c1-18-6-7-20(13-19(18)2)14-22(23-15-24(28)17-25(29)16-23)5-4-12-32-26-10-8-21(9-11-26)27(30)31-3/h6-11,13-17H,4-5,12H2,1-3H3/b22-14-
InChIKeyMHKAVPDJDPEDNV-HMAPJEAMSA-N
XLogP7.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 4-[(Z)-4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]sulfanylbenzoate 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 methyl 4-[(Z)-4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]sulfanylbenzoate?
The IUPAC name of methyl 4-[(Z)-4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]sulfanylbenzoate (CID 90331117) is methyl 4-[(Z)-4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]sulfanylbenzoate.
What is the SMILES notation for methyl 4-[(Z)-4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]sulfanylbenzoate?
The canonical SMILES for methyl 4-[(Z)-4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]sulfanylbenzoate is COC(=O)c1ccc(SCCC/C(=C/c2ccc(C)c(C)c2)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of methyl 4-[(Z)-4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]sulfanylbenzoate?
The InChIKey is MHKAVPDJDPEDNV-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H26F2O2S/c1-18-6-7-20(13-19(18)2)14-22(23-15-24(28)17-25(29)16-23)5-4-12-32-26-10-8-21(9-11-26)27(30)31-3/h6-11,13-17H,4-5,12H2,1-3H3/b22-14-.
What are the key properties of methyl 4-[(Z)-4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]sulfanylbenzoate?
methyl 4-[(Z)-4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]sulfanylbenzoate has a molecular weight of 452.57 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]sulfanylbenzoate is sourced from PubChem (CID 90331117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).