3-[(2-ethyl-N-(3-fluorobenzoyl)anilino)methyl]benzoic acid

C23H20FNO3 — CID 84559807

IUPAC3-[(2-ethyl-N-(3-fluorobenzoyl)anilino)methyl]benzoic acid
SMILESCCc1ccccc1N(Cc1cccc(C(=O)O)c1)C(=O)c1cccc(F)c1
InChIInChI=1S/C23H20FNO3/c1-2-17-8-3-4-12-21(17)25(22(26)18-9-6-11-20(24)14-18)15-16-7-5-10-19(13-16)23(27)28/h3-14H,2,15H2,1H3,(H,27,28)
InChIKeyAXOPQDOQTDHSQG-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.93
Rot. Bonds6

About 3-[(2-ethyl-N-(3-fluorobenzoyl)anilino)methyl]benzoic acid

3-[(2-ethyl-N-(3-fluorobenzoyl)anilino)methyl]benzoic acid (PubChem CID 84559807) has the molecular formula C23H20FNO3 and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-[(2-ethyl-N-(3-fluorobenzoyl)anilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-ethyl-N-(3-fluorobenzoyl)anilino)methyl]benzoic acid
PubChem CID84559807
Molecular FormulaC23H20FNO3
Molecular Weight377.42 g/mol
Exact Mass377.14
IUPAC Name3-[(2-ethyl-N-(3-fluorobenzoyl)anilino)methyl]benzoic acid
SMILESCCc1ccccc1N(Cc1cccc(C(=O)O)c1)C(=O)c1cccc(F)c1
InChIInChI=1S/C23H20FNO3/c1-2-17-8-3-4-12-21(17)25(22(26)18-9-6-11-20(24)14-18)15-16-7-5-10-19(13-16)23(27)28/h3-14H,2,15H2,1H3,(H,27,28)
InChIKeyAXOPQDOQTDHSQG-UHFFFAOYSA-N
XLogP4.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(N-(3,4-difluorobenzoyl)-2-ethylanilino)methyl]benzoic acid
CID 84559768
3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid
CID 84558995
3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid
CID 84558839
3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid
CID 84560964
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718
N-benzyl-3-fluoro-N-propylbenzamide
CID 134028425
N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 46052590
N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60631048
N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 46045890
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-N-(3-fluorobenzoyl)anilino)methyl]benzoic acid?
The IUPAC name of 3-[(2-ethyl-N-(3-fluorobenzoyl)anilino)methyl]benzoic acid (CID 84559807) is 3-[(2-ethyl-N-(3-fluorobenzoyl)anilino)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-ethyl-N-(3-fluorobenzoyl)anilino)methyl]benzoic acid?
The canonical SMILES for 3-[(2-ethyl-N-(3-fluorobenzoyl)anilino)methyl]benzoic acid is CCc1ccccc1N(Cc1cccc(C(=O)O)c1)C(=O)c1cccc(F)c1.
What is the InChIKey of 3-[(2-ethyl-N-(3-fluorobenzoyl)anilino)methyl]benzoic acid?
The InChIKey is AXOPQDOQTDHSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO3/c1-2-17-8-3-4-12-21(17)25(22(26)18-9-6-11-20(24)14-18)15-16-7-5-10-19(13-16)23(27)28/h3-14H,2,15H2,1H3,(H,27,28).
What are the key properties of 3-[(2-ethyl-N-(3-fluorobenzoyl)anilino)methyl]benzoic acid?
3-[(2-ethyl-N-(3-fluorobenzoyl)anilino)methyl]benzoic acid has a molecular weight of 377.42 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-N-(3-fluorobenzoyl)anilino)methyl]benzoic acid is sourced from PubChem (CID 84559807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).