5-[[3-formyl-4-[(2-phenoxyacetyl)amino]phenyl]methyl]-2-[(2-phenoxyacetyl)amino]benzoic acid

C31H26N2O7 — CID 89242167

IUPAC5-[[3-formyl-4-[(2-phenoxyacetyl)amino]phenyl]methyl]-2-[(2-phenoxyacetyl)amino]benzoic acid
SMILESO=Cc1cc(Cc2ccc(NC(=O)COc3ccccc3)c(C(=O)O)c2)ccc1NC(=O)COc1ccccc1
InChIInChI=1S/C31H26N2O7/c34-18-23-16-21(11-13-27(23)32-29(35)19-39-24-7-3-1-4-8-24)15-22-12-14-28(26(17-22)31(37)38)33-30(36)20-40-25-9-5-2-6-10-25/h1-14,16-18H,15,19-20H2,(H,32,35)(H,33,36)(H,37,38)
InChIKeyCLXFDXBIQYVGGO-UHFFFAOYSA-N
MW538.56 g/mol
LogP4.82
Rot. Bonds12

About 5-[[3-formyl-4-[(2-phenoxyacetyl)amino]phenyl]methyl]-2-[(2-phenoxyacetyl)amino]benzoic acid

5-[[3-formyl-4-[(2-phenoxyacetyl)amino]phenyl]methyl]-2-[(2-phenoxyacetyl)amino]benzoic acid (PubChem CID 89242167) has the molecular formula C31H26N2O7 and a molecular weight of 538.56 g/mol. Its IUPAC name is 5-[[3-formyl-4-[(2-phenoxyacetyl)amino]phenyl]methyl]-2-[(2-phenoxyacetyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[[3-formyl-4-[(2-phenoxyacetyl)amino]phenyl]methyl]-2-[(2-phenoxyacetyl)amino]benzoic acid
PubChem CID89242167
Molecular FormulaC31H26N2O7
Molecular Weight538.56 g/mol
Exact Mass538.17
IUPAC Name5-[[3-formyl-4-[(2-phenoxyacetyl)amino]phenyl]methyl]-2-[(2-phenoxyacetyl)amino]benzoic acid
SMILESO=Cc1cc(Cc2ccc(NC(=O)COc3ccccc3)c(C(=O)O)c2)ccc1NC(=O)COc1ccccc1
InChIInChI=1S/C31H26N2O7/c34-18-23-16-21(11-13-27(23)32-29(35)19-39-24-7-3-1-4-8-24)15-22-12-14-28(26(17-22)31(37)38)33-30(36)20-40-25-9-5-2-6-10-25/h1-14,16-18H,15,19-20H2,(H,32,35)(H,33,36)(H,37,38)
InChIKeyCLXFDXBIQYVGGO-UHFFFAOYSA-N
XLogP4.82
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(2-phenoxyacetyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67342372
2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid
CID 2261273
5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 89242162
5-chloro-2-[[2-(3-phenylphenoxy)acetyl]amino]benzoic acid
CID 66680457
3-[[2-[(2-phenoxyacetyl)amino]benzoyl]amino]benzoic acid
CID 1369639
5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid
CID 3118187
N-(2-benzoyl-4-chlorophenyl)-2-(4-phenylphenoxy)acetamide
CID 19169901
5-iodo-2-[(2-phenoxyacetyl)amino]benzamide
CID 122188000
zinc bis(2-[(2-phenoxyacetyl)amino]benzoate)
CID 67733128
N-[2-(hydrazinecarbonyl)phenyl]-2-phenoxyacetamide
CID 10613129
N-[4-chloro-2-[(2-phenoxyacetyl)amino]phenyl]-2-phenoxyacetamide
CID 1247989
2-[4-hydroxy-3-[(2-phenoxyacetyl)amino]phenyl]acetic acid
CID 108741660

Frequently Asked Questions

What is the IUPAC name of 5-[[3-formyl-4-[(2-phenoxyacetyl)amino]phenyl]methyl]-2-[(2-phenoxyacetyl)amino]benzoic acid?
The IUPAC name of 5-[[3-formyl-4-[(2-phenoxyacetyl)amino]phenyl]methyl]-2-[(2-phenoxyacetyl)amino]benzoic acid (CID 89242167) is 5-[[3-formyl-4-[(2-phenoxyacetyl)amino]phenyl]methyl]-2-[(2-phenoxyacetyl)amino]benzoic acid.
What is the SMILES notation for 5-[[3-formyl-4-[(2-phenoxyacetyl)amino]phenyl]methyl]-2-[(2-phenoxyacetyl)amino]benzoic acid?
The canonical SMILES for 5-[[3-formyl-4-[(2-phenoxyacetyl)amino]phenyl]methyl]-2-[(2-phenoxyacetyl)amino]benzoic acid is O=Cc1cc(Cc2ccc(NC(=O)COc3ccccc3)c(C(=O)O)c2)ccc1NC(=O)COc1ccccc1.
What is the InChIKey of 5-[[3-formyl-4-[(2-phenoxyacetyl)amino]phenyl]methyl]-2-[(2-phenoxyacetyl)amino]benzoic acid?
The InChIKey is CLXFDXBIQYVGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O7/c34-18-23-16-21(11-13-27(23)32-29(35)19-39-24-7-3-1-4-8-24)15-22-12-14-28(26(17-22)31(37)38)33-30(36)20-40-25-9-5-2-6-10-25/h1-14,16-18H,15,19-20H2,(H,32,35)(H,33,36)(H,37,38).
What are the key properties of 5-[[3-formyl-4-[(2-phenoxyacetyl)amino]phenyl]methyl]-2-[(2-phenoxyacetyl)amino]benzoic acid?
5-[[3-formyl-4-[(2-phenoxyacetyl)amino]phenyl]methyl]-2-[(2-phenoxyacetyl)amino]benzoic acid has a molecular weight of 538.56 g/mol, XLogP of 4.82, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-formyl-4-[(2-phenoxyacetyl)amino]phenyl]methyl]-2-[(2-phenoxyacetyl)amino]benzoic acid is sourced from PubChem (CID 89242167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).