methyl 2-[6-fluoro-4-[4-(methyl-methylidene-oxo-λ6-sulfanyl)benzoyl]naphthalen-2-yl]propanoate

C23H21FO4S — CID 89065579

IUPACmethyl 2-[6-fluoro-4-[4-(methyl-methylidene-oxo-λ6-sulfanyl)benzoyl]naphthalen-2-yl]propanoate
SMILESC=S(C)(=O)c1ccc(C(=O)c2cc(C(C)C(=O)OC)cc3ccc(F)cc23)cc1
InChIInChI=1S/C23H21FO4S/c1-14(23(26)28-2)17-11-16-5-8-18(24)13-20(16)21(12-17)22(25)15-6-9-19(10-7-15)29(3,4)27/h5-14H,3H2,1-2,4H3
InChIKeyYQKMTPJCMYHOBW-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.19
Rot. Bonds5

About methyl 2-[6-fluoro-4-[4-(methyl-methylidene-oxo-λ6-sulfanyl)benzoyl]naphthalen-2-yl]propanoate

methyl 2-[6-fluoro-4-[4-(methyl-methylidene-oxo-λ6-sulfanyl)benzoyl]naphthalen-2-yl]propanoate (PubChem CID 89065579) has the molecular formula C23H21FO4S and a molecular weight of 412.48 g/mol. Its IUPAC name is methyl 2-[6-fluoro-4-[4-(methyl-methylidene-oxo-λ6-sulfanyl)benzoyl]naphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-4-[4-(methyl-methylidene-oxo-λ6-sulfanyl)benzoyl]naphthalen-2-yl]propanoate
PubChem CID89065579
Molecular FormulaC23H21FO4S
Molecular Weight412.48 g/mol
Exact Mass412.11
IUPAC Namemethyl 2-[6-fluoro-4-[4-(methyl-methylidene-oxo-λ6-sulfanyl)benzoyl]naphthalen-2-yl]propanoate
SMILESC=S(C)(=O)c1ccc(C(=O)c2cc(C(C)C(=O)OC)cc3ccc(F)cc23)cc1
InChIInChI=1S/C23H21FO4S/c1-14(23(26)28-2)17-11-16-5-8-18(24)13-20(16)21(12-17)22(25)15-6-9-19(10-7-15)29(3,4)27/h5-14H,3H2,1-2,4H3
InChIKeyYQKMTPJCMYHOBW-UHFFFAOYSA-N
XLogP4.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-4-[4-(methyl-methylidene-oxo-λ6-sulfanyl)benzoyl]naphthalen-2-yl]propanoate?
The IUPAC name of methyl 2-[6-fluoro-4-[4-(methyl-methylidene-oxo-λ6-sulfanyl)benzoyl]naphthalen-2-yl]propanoate (CID 89065579) is methyl 2-[6-fluoro-4-[4-(methyl-methylidene-oxo-λ6-sulfanyl)benzoyl]naphthalen-2-yl]propanoate.
What is the SMILES notation for methyl 2-[6-fluoro-4-[4-(methyl-methylidene-oxo-λ6-sulfanyl)benzoyl]naphthalen-2-yl]propanoate?
The canonical SMILES for methyl 2-[6-fluoro-4-[4-(methyl-methylidene-oxo-λ6-sulfanyl)benzoyl]naphthalen-2-yl]propanoate is C=S(C)(=O)c1ccc(C(=O)c2cc(C(C)C(=O)OC)cc3ccc(F)cc23)cc1.
What is the InChIKey of methyl 2-[6-fluoro-4-[4-(methyl-methylidene-oxo-λ6-sulfanyl)benzoyl]naphthalen-2-yl]propanoate?
The InChIKey is YQKMTPJCMYHOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO4S/c1-14(23(26)28-2)17-11-16-5-8-18(24)13-20(16)21(12-17)22(25)15-6-9-19(10-7-15)29(3,4)27/h5-14H,3H2,1-2,4H3.
What are the key properties of methyl 2-[6-fluoro-4-[4-(methyl-methylidene-oxo-λ6-sulfanyl)benzoyl]naphthalen-2-yl]propanoate?
methyl 2-[6-fluoro-4-[4-(methyl-methylidene-oxo-λ6-sulfanyl)benzoyl]naphthalen-2-yl]propanoate has a molecular weight of 412.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-4-[4-(methyl-methylidene-oxo-λ6-sulfanyl)benzoyl]naphthalen-2-yl]propanoate is sourced from PubChem (CID 89065579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).