methyl 2-[(Z)-5-(4-fluorophenyl)sulfanyl-1-phenylpent-1-en-2-yl]-3-methylbenzoate

C26H25FO2S — CID 171989901

IUPACmethyl 2-[(Z)-5-(4-fluorophenyl)sulfanyl-1-phenylpent-1-en-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1/C(=C\c1ccccc1)CCCSc1ccc(F)cc1
InChIInChI=1S/C26H25FO2S/c1-19-8-6-12-24(26(28)29-2)25(19)21(18-20-9-4-3-5-10-20)11-7-17-30-23-15-13-22(27)14-16-23/h3-6,8-10,12-16,18H,7,11,17H2,1-2H3/b21-18-
InChIKeyXKGIHVLSFNHPMT-UZYVYHOESA-N
MW420.55 g/mol
LogP7.03
Rot. Bonds8

About methyl 2-[(Z)-5-(4-fluorophenyl)sulfanyl-1-phenylpent-1-en-2-yl]-3-methylbenzoate

methyl 2-[(Z)-5-(4-fluorophenyl)sulfanyl-1-phenylpent-1-en-2-yl]-3-methylbenzoate (PubChem CID 171989901) has the molecular formula C26H25FO2S and a molecular weight of 420.55 g/mol. Its IUPAC name is methyl 2-[(Z)-5-(4-fluorophenyl)sulfanyl-1-phenylpent-1-en-2-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(Z)-5-(4-fluorophenyl)sulfanyl-1-phenylpent-1-en-2-yl]-3-methylbenzoate
PubChem CID171989901
Molecular FormulaC26H25FO2S
Molecular Weight420.55 g/mol
Exact Mass420.16
IUPAC Namemethyl 2-[(Z)-5-(4-fluorophenyl)sulfanyl-1-phenylpent-1-en-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1/C(=C\c1ccccc1)CCCSc1ccc(F)cc1
InChIInChI=1S/C26H25FO2S/c1-19-8-6-12-24(26(28)29-2)25(19)21(18-20-9-4-3-5-10-20)11-7-17-30-23-15-13-22(27)14-16-23/h3-6,8-10,12-16,18H,7,11,17H2,1-2H3/b21-18-
InChIKeyXKGIHVLSFNHPMT-UZYVYHOESA-N
XLogP7.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 57.03
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-5-(4-fluorophenyl)sulfanyl-1-phenylpent-1-en-2-yl]-3-methylbenzoate?
The IUPAC name of methyl 2-[(Z)-5-(4-fluorophenyl)sulfanyl-1-phenylpent-1-en-2-yl]-3-methylbenzoate (CID 171989901) is methyl 2-[(Z)-5-(4-fluorophenyl)sulfanyl-1-phenylpent-1-en-2-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 2-[(Z)-5-(4-fluorophenyl)sulfanyl-1-phenylpent-1-en-2-yl]-3-methylbenzoate?
The canonical SMILES for methyl 2-[(Z)-5-(4-fluorophenyl)sulfanyl-1-phenylpent-1-en-2-yl]-3-methylbenzoate is COC(=O)c1cccc(C)c1/C(=C\c1ccccc1)CCCSc1ccc(F)cc1.
What is the InChIKey of methyl 2-[(Z)-5-(4-fluorophenyl)sulfanyl-1-phenylpent-1-en-2-yl]-3-methylbenzoate?
The InChIKey is XKGIHVLSFNHPMT-UZYVYHOESA-N. The full InChI is InChI=1S/C26H25FO2S/c1-19-8-6-12-24(26(28)29-2)25(19)21(18-20-9-4-3-5-10-20)11-7-17-30-23-15-13-22(27)14-16-23/h3-6,8-10,12-16,18H,7,11,17H2,1-2H3/b21-18-.
What are the key properties of methyl 2-[(Z)-5-(4-fluorophenyl)sulfanyl-1-phenylpent-1-en-2-yl]-3-methylbenzoate?
methyl 2-[(Z)-5-(4-fluorophenyl)sulfanyl-1-phenylpent-1-en-2-yl]-3-methylbenzoate has a molecular weight of 420.55 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-5-(4-fluorophenyl)sulfanyl-1-phenylpent-1-en-2-yl]-3-methylbenzoate is sourced from PubChem (CID 171989901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).