5-ethyl-2-(1-phenylbutoxycarbonylamino)benzoic acid

C20H23NO4 — CID 70378028

IUPAC5-ethyl-2-(1-phenylbutoxycarbonylamino)benzoic acid
SMILESCCCC(OC(=O)Nc1ccc(CC)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C20H23NO4/c1-3-8-18(15-9-6-5-7-10-15)25-20(24)21-17-12-11-14(4-2)13-16(17)19(22)23/h5-7,9-13,18H,3-4,8H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyNPKMAGCGMMHFNK-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.04
Rot. Bonds7

About 5-ethyl-2-(1-phenylbutoxycarbonylamino)benzoic acid

5-ethyl-2-(1-phenylbutoxycarbonylamino)benzoic acid (PubChem CID 70378028) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 5-ethyl-2-(1-phenylbutoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name5-ethyl-2-(1-phenylbutoxycarbonylamino)benzoic acid
PubChem CID70378028
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name5-ethyl-2-(1-phenylbutoxycarbonylamino)benzoic acid
SMILESCCCC(OC(=O)Nc1ccc(CC)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C20H23NO4/c1-3-8-18(15-9-6-5-7-10-15)25-20(24)21-17-12-11-14(4-2)13-16(17)19(22)23/h5-7,9-13,18H,3-4,8H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyNPKMAGCGMMHFNK-UHFFFAOYSA-N
XLogP5.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-2-(3-methylbutanoylamino)benzoic acid
CID 110465723
5-butyl-2-(ethoxycarbonylamino)benzoic acid
CID 19845690
2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid
CID 110465813
tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate
CID 153322747
5-ethyl-2-(3-methoxypropanoylamino)benzoic acid
CID 110480431
2-(propoxycarbonylamino)-5-propylbenzoic acid
CID 19845672
2-(3-chloropropanoylamino)-5-ethylbenzoic acid
CID 110465745
5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid
CID 110461098
5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid
CID 110462206
[(1S)-1-phenylpentyl] acetate
CID 12651064
1-phenylhexyl benzoate
CID 57263824
5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid
CID 17296846

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(1-phenylbutoxycarbonylamino)benzoic acid?
The IUPAC name of 5-ethyl-2-(1-phenylbutoxycarbonylamino)benzoic acid (CID 70378028) is 5-ethyl-2-(1-phenylbutoxycarbonylamino)benzoic acid.
What is the SMILES notation for 5-ethyl-2-(1-phenylbutoxycarbonylamino)benzoic acid?
The canonical SMILES for 5-ethyl-2-(1-phenylbutoxycarbonylamino)benzoic acid is CCCC(OC(=O)Nc1ccc(CC)cc1C(=O)O)c1ccccc1.
What is the InChIKey of 5-ethyl-2-(1-phenylbutoxycarbonylamino)benzoic acid?
The InChIKey is NPKMAGCGMMHFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-8-18(15-9-6-5-7-10-15)25-20(24)21-17-12-11-14(4-2)13-16(17)19(22)23/h5-7,9-13,18H,3-4,8H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 5-ethyl-2-(1-phenylbutoxycarbonylamino)benzoic acid?
5-ethyl-2-(1-phenylbutoxycarbonylamino)benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(1-phenylbutoxycarbonylamino)benzoic acid is sourced from PubChem (CID 70378028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).