4-[[2-fluoro-5-[3-(hydroxymethyl)phenyl]benzoyl]amino]-3,5-dimethylbenzoic acid

C23H20FNO4 — CID 118190924

IUPAC4-[[2-fluoro-5-[3-(hydroxymethyl)phenyl]benzoyl]amino]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2cccc(CO)c2)ccc1F
InChIInChI=1S/C23H20FNO4/c1-13-8-18(23(28)29)9-14(2)21(13)25-22(27)19-11-17(6-7-20(19)24)16-5-3-4-15(10-16)12-26/h3-11,26H,12H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyDBZGLYISDWPRLU-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.55
Rot. Bonds5

About 4-[[2-fluoro-5-[3-(hydroxymethyl)phenyl]benzoyl]amino]-3,5-dimethylbenzoic acid

4-[[2-fluoro-5-[3-(hydroxymethyl)phenyl]benzoyl]amino]-3,5-dimethylbenzoic acid (PubChem CID 118190924) has the molecular formula C23H20FNO4 and a molecular weight of 393.41 g/mol. Its IUPAC name is 4-[[2-fluoro-5-[3-(hydroxymethyl)phenyl]benzoyl]amino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[[2-fluoro-5-[3-(hydroxymethyl)phenyl]benzoyl]amino]-3,5-dimethylbenzoic acid
PubChem CID118190924
Molecular FormulaC23H20FNO4
Molecular Weight393.41 g/mol
Exact Mass393.14
IUPAC Name4-[[2-fluoro-5-[3-(hydroxymethyl)phenyl]benzoyl]amino]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2cccc(CO)c2)ccc1F
InChIInChI=1S/C23H20FNO4/c1-13-8-18(23(28)29)9-14(2)21(13)25-22(27)19-11-17(6-7-20(19)24)16-5-3-4-15(10-16)12-26/h3-11,26H,12H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyDBZGLYISDWPRLU-UHFFFAOYSA-N
XLogP4.55
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-5-[3-(hydroxymethyl)phenyl]benzoyl]amino]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[[2-fluoro-5-[3-(hydroxymethyl)phenyl]benzoyl]amino]-3,5-dimethylbenzoic acid (CID 118190924) is 4-[[2-fluoro-5-[3-(hydroxymethyl)phenyl]benzoyl]amino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[[2-fluoro-5-[3-(hydroxymethyl)phenyl]benzoyl]amino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[[2-fluoro-5-[3-(hydroxymethyl)phenyl]benzoyl]amino]-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2cccc(CO)c2)ccc1F.
What is the InChIKey of 4-[[2-fluoro-5-[3-(hydroxymethyl)phenyl]benzoyl]amino]-3,5-dimethylbenzoic acid?
The InChIKey is DBZGLYISDWPRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO4/c1-13-8-18(23(28)29)9-14(2)21(13)25-22(27)19-11-17(6-7-20(19)24)16-5-3-4-15(10-16)12-26/h3-11,26H,12H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 4-[[2-fluoro-5-[3-(hydroxymethyl)phenyl]benzoyl]amino]-3,5-dimethylbenzoic acid?
4-[[2-fluoro-5-[3-(hydroxymethyl)phenyl]benzoyl]amino]-3,5-dimethylbenzoic acid has a molecular weight of 393.41 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-5-[3-(hydroxymethyl)phenyl]benzoyl]amino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 118190924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).