[4-(2-fluoro-5-methylphenyl)-3-(propan-2-ylcarbamoyl)phenyl]methyl 2,2-dimethylpropanoate

C23H28FNO3 — CID 58379937

IUPAC[4-(2-fluoro-5-methylphenyl)-3-(propan-2-ylcarbamoyl)phenyl]methyl 2,2-dimethylpropanoate
SMILESCc1ccc(F)c(-c2ccc(COC(=O)C(C)(C)C)cc2C(=O)NC(C)C)c1
InChIInChI=1S/C23H28FNO3/c1-14(2)25-21(26)19-12-16(13-28-22(27)23(4,5)6)8-9-17(19)18-11-15(3)7-10-20(18)24/h7-12,14H,13H2,1-6H3,(H,25,26)
InChIKeyQZHGWOCAPKBMRQ-UHFFFAOYSA-N
MW385.48 g/mol
LogP5.03
Rot. Bonds5

About [4-(2-fluoro-5-methylphenyl)-3-(propan-2-ylcarbamoyl)phenyl]methyl 2,2-dimethylpropanoate

[4-(2-fluoro-5-methylphenyl)-3-(propan-2-ylcarbamoyl)phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 58379937) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is [4-(2-fluoro-5-methylphenyl)-3-(propan-2-ylcarbamoyl)phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(2-fluoro-5-methylphenyl)-3-(propan-2-ylcarbamoyl)phenyl]methyl 2,2-dimethylpropanoate
PubChem CID58379937
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name[4-(2-fluoro-5-methylphenyl)-3-(propan-2-ylcarbamoyl)phenyl]methyl 2,2-dimethylpropanoate
SMILESCc1ccc(F)c(-c2ccc(COC(=O)C(C)(C)C)cc2C(=O)NC(C)C)c1
InChIInChI=1S/C23H28FNO3/c1-14(2)25-21(26)19-12-16(13-28-22(27)23(4,5)6)8-9-17(19)18-11-15(3)7-10-20(18)24/h7-12,14H,13H2,1-6H3,(H,25,26)
InChIKeyQZHGWOCAPKBMRQ-UHFFFAOYSA-N
XLogP5.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-5-methylphenyl)-3-(propan-2-ylcarbamoyl)phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-(2-fluoro-5-methylphenyl)-3-(propan-2-ylcarbamoyl)phenyl]methyl 2,2-dimethylpropanoate (CID 58379937) is [4-(2-fluoro-5-methylphenyl)-3-(propan-2-ylcarbamoyl)phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(2-fluoro-5-methylphenyl)-3-(propan-2-ylcarbamoyl)phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-(2-fluoro-5-methylphenyl)-3-(propan-2-ylcarbamoyl)phenyl]methyl 2,2-dimethylpropanoate is Cc1ccc(F)c(-c2ccc(COC(=O)C(C)(C)C)cc2C(=O)NC(C)C)c1.
What is the InChIKey of [4-(2-fluoro-5-methylphenyl)-3-(propan-2-ylcarbamoyl)phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is QZHGWOCAPKBMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-14(2)25-21(26)19-12-16(13-28-22(27)23(4,5)6)8-9-17(19)18-11-15(3)7-10-20(18)24/h7-12,14H,13H2,1-6H3,(H,25,26).
What are the key properties of [4-(2-fluoro-5-methylphenyl)-3-(propan-2-ylcarbamoyl)phenyl]methyl 2,2-dimethylpropanoate?
[4-(2-fluoro-5-methylphenyl)-3-(propan-2-ylcarbamoyl)phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 385.48 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-5-methylphenyl)-3-(propan-2-ylcarbamoyl)phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58379937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).