1-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene

C28H25FOS — CID 23538149

IUPAC1-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene
SMILESCSc1ccc(-c2cc(C)c(-c3ccc(OCc4ccccc4)c(F)c3)cc2C)cc1
InChIInChI=1S/C28H25FOS/c1-19-16-26(20(2)15-25(19)22-9-12-24(31-3)13-10-22)23-11-14-28(27(29)17-23)30-18-21-7-5-4-6-8-21/h4-17H,18H2,1-3H3
InChIKeyRATWHTKXLLZMQK-UHFFFAOYSA-N
MW428.57 g/mol
LogP8.08
Rot. Bonds6

About 1-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene

1-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene (PubChem CID 23538149) has the molecular formula C28H25FOS and a molecular weight of 428.57 g/mol. Its IUPAC name is 1-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene.

Molecular Properties

Compound Name1-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene
PubChem CID23538149
Molecular FormulaC28H25FOS
Molecular Weight428.57 g/mol
Exact Mass428.16
IUPAC Name1-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene
SMILESCSc1ccc(-c2cc(C)c(-c3ccc(OCc4ccccc4)c(F)c3)cc2C)cc1
InChIInChI=1S/C28H25FOS/c1-19-16-26(20(2)15-25(19)22-9-12-24(31-3)13-10-22)23-11-14-28(27(29)17-23)30-18-21-7-5-4-6-8-21/h4-17H,18H2,1-3H3
InChIKeyRATWHTKXLLZMQK-UHFFFAOYSA-N
XLogP8.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene?
The IUPAC name of 1-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene (CID 23538149) is 1-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene.
What is the SMILES notation for 1-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene?
The canonical SMILES for 1-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene is CSc1ccc(-c2cc(C)c(-c3ccc(OCc4ccccc4)c(F)c3)cc2C)cc1.
What is the InChIKey of 1-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene?
The InChIKey is RATWHTKXLLZMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FOS/c1-19-16-26(20(2)15-25(19)22-9-12-24(31-3)13-10-22)23-11-14-28(27(29)17-23)30-18-21-7-5-4-6-8-21/h4-17H,18H2,1-3H3.
What are the key properties of 1-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene?
1-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene has a molecular weight of 428.57 g/mol, XLogP of 8.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene is sourced from PubChem (CID 23538149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).