4-[[[5-(phenoxymethyl)naphthalen-2-yl]amino]methyl]benzoic acid

C25H21NO3 — CID 3008805

IUPAC4-[[[5-(phenoxymethyl)naphthalen-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc3c(COc4ccccc4)cccc3c2)cc1
InChIInChI=1S/C25H21NO3/c27-25(28)19-11-9-18(10-12-19)16-26-22-13-14-24-20(15-22)5-4-6-21(24)17-29-23-7-2-1-3-8-23/h1-15,26H,16-17H2,(H,27,28)
InChIKeyGXAKENZGOLSLFK-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.73
Rot. Bonds7

About 4-[[[5-(phenoxymethyl)naphthalen-2-yl]amino]methyl]benzoic acid

4-[[[5-(phenoxymethyl)naphthalen-2-yl]amino]methyl]benzoic acid (PubChem CID 3008805) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[[[5-(phenoxymethyl)naphthalen-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-(phenoxymethyl)naphthalen-2-yl]amino]methyl]benzoic acid
PubChem CID3008805
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name4-[[[5-(phenoxymethyl)naphthalen-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc3c(COc4ccccc4)cccc3c2)cc1
InChIInChI=1S/C25H21NO3/c27-25(28)19-11-9-18(10-12-19)16-26-22-13-14-24-20(15-22)5-4-6-21(24)17-29-23-7-2-1-3-8-23/h1-15,26H,16-17H2,(H,27,28)
InChIKeyGXAKENZGOLSLFK-UHFFFAOYSA-N
XLogP5.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(phenoxymethyl)naphthalen-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-(phenoxymethyl)naphthalen-2-yl]amino]methyl]benzoic acid (CID 3008805) is 4-[[[5-(phenoxymethyl)naphthalen-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-(phenoxymethyl)naphthalen-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-(phenoxymethyl)naphthalen-2-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2ccc3c(COc4ccccc4)cccc3c2)cc1.
What is the InChIKey of 4-[[[5-(phenoxymethyl)naphthalen-2-yl]amino]methyl]benzoic acid?
The InChIKey is GXAKENZGOLSLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c27-25(28)19-11-9-18(10-12-19)16-26-22-13-14-24-20(15-22)5-4-6-21(24)17-29-23-7-2-1-3-8-23/h1-15,26H,16-17H2,(H,27,28).
What are the key properties of 4-[[[5-(phenoxymethyl)naphthalen-2-yl]amino]methyl]benzoic acid?
4-[[[5-(phenoxymethyl)naphthalen-2-yl]amino]methyl]benzoic acid has a molecular weight of 383.45 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(phenoxymethyl)naphthalen-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 3008805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).