3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]benzoic acid

C22H21NO4 — CID 139501186

IUPAC3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]benzoic acid
SMILESCOc1ccc(COc2ccc(CNc3cccc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C22H21NO4/c1-26-20-9-7-17(8-10-20)15-27-21-11-5-16(6-12-21)14-23-19-4-2-3-18(13-19)22(24)25/h2-13,23H,14-15H2,1H3,(H,24,25)
InChIKeyOEODGXYWIGASDE-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.58
Rot. Bonds8

About 3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]benzoic acid

3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]benzoic acid (PubChem CID 139501186) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]benzoic acid
PubChem CID139501186
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]benzoic acid
SMILESCOc1ccc(COc2ccc(CNc3cccc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C22H21NO4/c1-26-20-9-7-17(8-10-20)15-27-21-11-5-16(6-12-21)14-23-19-4-2-3-18(13-19)22(24)25/h2-13,23H,14-15H2,1H3,(H,24,25)
InChIKeyOEODGXYWIGASDE-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

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Related Compounds

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3-[(4-Methoxybenzoyl)amino]benzoic acid
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3-[(4-Butoxybenzoyl)amino]benzoic acid
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Bagremycin B
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3-(3-{[(3-Phenoxyphenyl)methyl]amino}phenyl)propanoic acid
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CID 24825509
2-(4-Methoxyphenyl)ethyl 3-acetamidobenzoate
CID 2662475
3-(3-(4-(Phenoxymethyl)phenyl)ureido)benzoic acid
CID 2812103
3-[(4-phenoxybenzoyl)amino]benzoic Acid
CID 891531
Methyl 4-methoxy-3-[[4-[(2-methoxy-5-methoxycarbonylanilino)methyl]phenyl]methylamino]benzoate
CID 11408656
3-((4-Methoxyphenyl)amino)benzoic acid
CID 11425050

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]benzoic acid (CID 139501186) is 3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]benzoic acid is COc1ccc(COc2ccc(CNc3cccc(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]benzoic acid?
The InChIKey is OEODGXYWIGASDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-26-20-9-7-17(8-10-20)15-27-21-11-5-16(6-12-21)14-23-19-4-2-3-18(13-19)22(24)25/h2-13,23H,14-15H2,1H3,(H,24,25).
What are the key properties of 3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]benzoic acid?
3-[[4-[(4-methoxyphenyl)methoxy]phenyl]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 3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 139501186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).