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

C25H20BrNO3 — CID 3008807

IUPAC4-[[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc3c(COc4ccc(Br)cc4)cccc3c2)cc1
InChIInChI=1S/C25H20BrNO3/c26-21-8-11-23(12-9-21)30-16-20-3-1-2-19-14-22(10-13-24(19)20)27-15-17-4-6-18(7-5-17)25(28)29/h1-14,27H,15-16H2,(H,28,29)
InChIKeyBBZJDFRWBQBJML-UHFFFAOYSA-N
MW462.34 g/mol
LogP6.49
Rot. Bonds7

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

4-[[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid (PubChem CID 3008807) has the molecular formula C25H20BrNO3 and a molecular weight of 462.34 g/mol. Its IUPAC name is 4-[[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid
PubChem CID3008807
Molecular FormulaC25H20BrNO3
Molecular Weight462.34 g/mol
Exact Mass461.06
IUPAC Name4-[[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc3c(COc4ccc(Br)cc4)cccc3c2)cc1
InChIInChI=1S/C25H20BrNO3/c26-21-8-11-23(12-9-21)30-16-20-3-1-2-19-14-22(10-13-24(19)20)27-15-17-4-6-18(7-5-17)25(28)29/h1-14,27H,15-16H2,(H,28,29)
InChIKeyBBZJDFRWBQBJML-UHFFFAOYSA-N
XLogP6.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.34
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid (CID 3008807) is 4-[[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2ccc3c(COc4ccc(Br)cc4)cccc3c2)cc1.
What is the InChIKey of 4-[[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid?
The InChIKey is BBZJDFRWBQBJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrNO3/c26-21-8-11-23(12-9-21)30-16-20-3-1-2-19-14-22(10-13-24(19)20)27-15-17-4-6-18(7-5-17)25(28)29/h1-14,27H,15-16H2,(H,28,29).
What are the key properties of 4-[[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid?
4-[[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid has a molecular weight of 462.34 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 3008807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).