3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid

C23H20ClNO3 — CID 84558995

IUPAC3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid
SMILESCCc1ccccc1N(Cc1cccc(C(=O)O)c1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClNO3/c1-2-17-7-3-4-9-21(17)25(22(26)18-10-12-20(24)13-11-18)15-16-6-5-8-19(14-16)23(27)28/h3-14H,2,15H2,1H3,(H,27,28)
InChIKeyBEPPJXTXSFBKOQ-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.45
Rot. Bonds6

About 3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid

3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid (PubChem CID 84558995) has the molecular formula C23H20ClNO3 and a molecular weight of 393.87 g/mol. Its IUPAC name is 3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid
PubChem CID84558995
Molecular FormulaC23H20ClNO3
Molecular Weight393.87 g/mol
Exact Mass393.11
IUPAC Name3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid
SMILESCCc1ccccc1N(Cc1cccc(C(=O)O)c1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClNO3/c1-2-17-7-3-4-9-21(17)25(22(26)18-10-12-20(24)13-11-18)15-16-6-5-8-19(14-16)23(27)28/h3-14H,2,15H2,1H3,(H,27,28)
InChIKeyBEPPJXTXSFBKOQ-UHFFFAOYSA-N
XLogP5.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.45
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-[(2-ethyl-N-(3-fluorobenzoyl)anilino)methyl]benzoic acid
CID 84559807
3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid
CID 84560964
3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid
CID 84558839
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-4-chloro-N-phenylbenzamide
CID 20787883
3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
CID 11496867
4-[benzoyl(benzyl)amino]-5,7-dichloronaphthalene-2-carboxylic acid
CID 71283525
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid
CID 82800905
3-ethylbenzoic acid;propane
CID 177324794

Frequently Asked Questions

What is the IUPAC name of 3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid?
The IUPAC name of 3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid (CID 84558995) is 3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid.
What is the SMILES notation for 3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid?
The canonical SMILES for 3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid is CCc1ccccc1N(Cc1cccc(C(=O)O)c1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid?
The InChIKey is BEPPJXTXSFBKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO3/c1-2-17-7-3-4-9-21(17)25(22(26)18-10-12-20(24)13-11-18)15-16-6-5-8-19(14-16)23(27)28/h3-14H,2,15H2,1H3,(H,27,28).
What are the key properties of 3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid?
3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid has a molecular weight of 393.87 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid is sourced from PubChem (CID 84558995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).