2-[[2-[4-[4-[(3-benzamidophenyl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid

C35H28N2O6 — CID 22484939

IUPAC2-[[2-[4-[4-[(3-benzamidophenyl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OCc3cccc(NC(=O)c4ccccc4)c3)cc2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C35H28N2O6/c38-33(37-32-12-5-4-11-31(32)35(40)41)22-24-13-15-29(16-14-24)43-30-19-17-28(18-20-30)42-23-25-7-6-10-27(21-25)36-34(39)26-8-2-1-3-9-26/h1-21H,22-23H2,(H,36,39)(H,37,38)(H,40,41)
InChIKeyYKBUMXFDVCYGEI-UHFFFAOYSA-N
MW572.62 g/mol
LogP7.19
Rot. Bonds11

About 2-[[2-[4-[4-[(3-benzamidophenyl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid

2-[[2-[4-[4-[(3-benzamidophenyl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 22484939) has the molecular formula C35H28N2O6 and a molecular weight of 572.62 g/mol. Its IUPAC name is 2-[[2-[4-[4-[(3-benzamidophenyl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[4-[(3-benzamidophenyl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid
PubChem CID22484939
Molecular FormulaC35H28N2O6
Molecular Weight572.62 g/mol
Exact Mass572.19
IUPAC Name2-[[2-[4-[4-[(3-benzamidophenyl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OCc3cccc(NC(=O)c4ccccc4)c3)cc2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C35H28N2O6/c38-33(37-32-12-5-4-11-31(32)35(40)41)22-24-13-15-29(16-14-24)43-30-19-17-28(18-20-30)42-23-25-7-6-10-27(21-25)36-34(39)26-8-2-1-3-9-26/h1-21H,22-23H2,(H,36,39)(H,37,38)(H,40,41)
InChIKeyYKBUMXFDVCYGEI-UHFFFAOYSA-N
XLogP7.19
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]benzoic acid
CID 1321809
2-benzamido-4-(phenoxymethyl)benzoic acid
CID 69330554
2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 22484910
3-[(4-phenylmethoxybenzoyl)amino]benzamide
CID 78779054
N-[3-(phenoxymethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 91610384
4-(2-phenoxyethoxy)-N-(3-phenylmethoxyphenyl)benzamide
CID 17086099
2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601744
3-[[2-[(2-phenoxyacetyl)amino]benzoyl]amino]benzoic acid
CID 1369639
2-[4-(4-hydroxyphenoxy)phenyl]-N-(2-methylphenyl)acetamide;N-(2-methylphenyl)-2-[4-(4-phenylmethoxyphenoxy)phenyl]acetamide
CID 157150851
3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]benzoic acid
CID 139501079
2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoic acid
CID 54761803
3-(2-phenoxyethoxy)-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide
CID 17235625

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[(3-benzamidophenyl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-[4-[(3-benzamidophenyl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid (CID 22484939) is 2-[[2-[4-[4-[(3-benzamidophenyl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[4-[(3-benzamidophenyl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-[4-[(3-benzamidophenyl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OCc3cccc(NC(=O)c4ccccc4)c3)cc2)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[4-[4-[(3-benzamidophenyl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid?
The InChIKey is YKBUMXFDVCYGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O6/c38-33(37-32-12-5-4-11-31(32)35(40)41)22-24-13-15-29(16-14-24)43-30-19-17-28(18-20-30)42-23-25-7-6-10-27(21-25)36-34(39)26-8-2-1-3-9-26/h1-21H,22-23H2,(H,36,39)(H,37,38)(H,40,41).
What are the key properties of 2-[[2-[4-[4-[(3-benzamidophenyl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid?
2-[[2-[4-[4-[(3-benzamidophenyl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 572.62 g/mol, XLogP of 7.19, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4-[(3-benzamidophenyl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 22484939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).