4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]benzoic acid

C22H21NO4 — CID 1017305

IUPAC4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]benzoic acid
SMILESCOc1cccc(CNc2ccc(C(=O)O)cc2)c1OCc1ccccc1
InChIInChI=1S/C22H21NO4/c1-26-20-9-5-8-18(21(20)27-15-16-6-3-2-4-7-16)14-23-19-12-10-17(11-13-19)22(24)25/h2-13,23H,14-15H2,1H3,(H,24,25)
InChIKeyYNLGVNVAALQADP-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.58
Rot. Bonds8

About 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]benzoic acid

4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]benzoic acid (PubChem CID 1017305) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]benzoic acid
PubChem CID1017305
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]benzoic acid
SMILESCOc1cccc(CNc2ccc(C(=O)O)cc2)c1OCc1ccccc1
InChIInChI=1S/C22H21NO4/c1-26-20-9-5-8-18(21(20)27-15-16-6-3-2-4-7-16)14-23-19-12-10-17(11-13-19)22(24)25/h2-13,23H,14-15H2,1H3,(H,24,25)
InChIKeyYNLGVNVAALQADP-UHFFFAOYSA-N
XLogP4.58
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]benzoic acid?
The IUPAC name of 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]benzoic acid (CID 1017305) is 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]benzoic acid is COc1cccc(CNc2ccc(C(=O)O)cc2)c1OCc1ccccc1.
What is the InChIKey of 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]benzoic acid?
The InChIKey is YNLGVNVAALQADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-26-20-9-5-8-18(21(20)27-15-16-6-3-2-4-7-16)14-23-19-12-10-17(11-13-19)22(24)25/h2-13,23H,14-15H2,1H3,(H,24,25).
What are the key properties of 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]benzoic acid?
4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]benzoic acid has a molecular weight of 363.41 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 1017305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).