3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid

C22H19NO5 — CID 118636142

IUPAC3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(COc3cccc(C(=O)O)c3)cc2)c1
InChIInChI=1S/C22H19NO5/c24-21(25)17-3-1-5-19(11-17)23-13-15-7-9-16(10-8-15)14-28-20-6-2-4-18(12-20)22(26)27/h1-12,23H,13-14H2,(H,24,25)(H,26,27)
InChIKeyIEJZNCZHEXLGLG-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.27
Rot. Bonds8

About 3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid

3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid (PubChem CID 118636142) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid
PubChem CID118636142
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(COc3cccc(C(=O)O)c3)cc2)c1
InChIInChI=1S/C22H19NO5/c24-21(25)17-3-1-5-19(11-17)23-13-15-7-9-16(10-8-15)14-28-20-6-2-4-18(12-20)22(26)27/h1-12,23H,13-14H2,(H,24,25)(H,26,27)
InChIKeyIEJZNCZHEXLGLG-UHFFFAOYSA-N
XLogP4.27
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4987566
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
CID 166909603
N-benzyl-3-phenylmethoxyaniline
CID 54801332
3-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 155531862
3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
CID 155524951
3-[(4-ethenylphenyl)methoxy]benzoic acid
CID 168678013
N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801667
3-[(3-carbamoylphenoxy)methyl]benzoic acid
CID 24710779
4-[(3-acetamidophenoxy)methyl]benzoic acid
CID 28829525
N-[(4-methoxyphenyl)methyl]-3-phenylmethoxyaniline
CID 54801333
3-[(4-butylphenyl)methoxy]benzoic acid
CID 66912959
4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid
CID 71055489

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid (CID 118636142) is 3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid is O=C(O)c1cccc(NCc2ccc(COc3cccc(C(=O)O)c3)cc2)c1.
What is the InChIKey of 3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid?
The InChIKey is IEJZNCZHEXLGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c24-21(25)17-3-1-5-19(11-17)23-13-15-7-9-16(10-8-15)14-28-20-6-2-4-18(12-20)22(26)27/h1-12,23H,13-14H2,(H,24,25)(H,26,27).
What are the key properties of 3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid?
3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid has a molecular weight of 377.40 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 118636142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).