4-[2-(phenylmethoxycarbonylamino)ethyl]benzoic acid

C17H17NO4 — CID 19428190

IUPAC4-[2-(phenylmethoxycarbonylamino)ethyl]benzoic acid
SMILESO=C(NCCc1ccc(C(=O)O)cc1)OCc1ccccc1
InChIInChI=1S/C17H17NO4/c19-16(20)15-8-6-13(7-9-15)10-11-18-17(21)22-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,18,21)(H,19,20)
InChIKeyBMIPQGLSIWHHQW-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.85
Rot. Bonds6

About 4-[2-(phenylmethoxycarbonylamino)ethyl]benzoic acid

4-[2-(phenylmethoxycarbonylamino)ethyl]benzoic acid (PubChem CID 19428190) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[2-(phenylmethoxycarbonylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(phenylmethoxycarbonylamino)ethyl]benzoic acid
PubChem CID19428190
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name4-[2-(phenylmethoxycarbonylamino)ethyl]benzoic acid
SMILESO=C(NCCc1ccc(C(=O)O)cc1)OCc1ccccc1
InChIInChI=1S/C17H17NO4/c19-16(20)15-8-6-13(7-9-15)10-11-18-17(21)22-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,18,21)(H,19,20)
InChIKeyBMIPQGLSIWHHQW-UHFFFAOYSA-N
XLogP2.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(phenylmethoxycarbonylamino)ethyl]benzoic acid?
The IUPAC name of 4-[2-(phenylmethoxycarbonylamino)ethyl]benzoic acid (CID 19428190) is 4-[2-(phenylmethoxycarbonylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(phenylmethoxycarbonylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(phenylmethoxycarbonylamino)ethyl]benzoic acid is O=C(NCCc1ccc(C(=O)O)cc1)OCc1ccccc1.
What is the InChIKey of 4-[2-(phenylmethoxycarbonylamino)ethyl]benzoic acid?
The InChIKey is BMIPQGLSIWHHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c19-16(20)15-8-6-13(7-9-15)10-11-18-17(21)22-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,18,21)(H,19,20).
What are the key properties of 4-[2-(phenylmethoxycarbonylamino)ethyl]benzoic acid?
4-[2-(phenylmethoxycarbonylamino)ethyl]benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(phenylmethoxycarbonylamino)ethyl]benzoic acid is sourced from PubChem (CID 19428190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).