2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid

C40H30N2O7 — CID 20733347

IUPAC2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1CONc1ccc(Oc2ccc(NC(=O)c3cc(-c4ccccc4)ccc3C(=O)O)cc2)cc1
InChIInChI=1S/C40H30N2O7/c43-38(37-24-29(12-22-36(37)40(46)47)27-9-5-2-6-10-27)41-31-13-17-33(18-14-31)49-34-19-15-32(16-20-34)42-48-25-30-23-28(11-21-35(30)39(44)45)26-7-3-1-4-8-26/h1-24,42H,25H2,(H,41,43)(H,44,45)(H,46,47)
InChIKeyXGOIWMGGCDEOPS-UHFFFAOYSA-N
MW650.69 g/mol
LogP9.01
Rot. Bonds12

About 2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid

2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid (PubChem CID 20733347) has the molecular formula C40H30N2O7 and a molecular weight of 650.69 g/mol. Its IUPAC name is 2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid.

Molecular Properties

Compound Name2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid
PubChem CID20733347
Molecular FormulaC40H30N2O7
Molecular Weight650.69 g/mol
Exact Mass650.21
IUPAC Name2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1CONc1ccc(Oc2ccc(NC(=O)c3cc(-c4ccccc4)ccc3C(=O)O)cc2)cc1
InChIInChI=1S/C40H30N2O7/c43-38(37-24-29(12-22-36(37)40(46)47)27-9-5-2-6-10-27)41-31-13-17-33(18-14-31)49-34-19-15-32(16-20-34)42-48-25-30-23-28(11-21-35(30)39(44)45)26-7-3-1-4-8-26/h1-24,42H,25H2,(H,41,43)(H,44,45)(H,46,47)
InChIKeyXGOIWMGGCDEOPS-UHFFFAOYSA-N
XLogP9.01
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.69
LogP ≤ 59.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid
CID 20733388
2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 20733372
2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid
CID 20733227
2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid
CID 20733450
2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid
CID 20733185
2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 59936011
2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
CID 59935807
2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733267
4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid
CID 59936131
2-[(2,4-dichlorobenzoyl)amino]-5-(4-phenoxyphenyl)benzoic acid
CID 10227538
5-[(4-phenoxyphenyl)carbamoyl]benzene-1,2,3,4-tetracarboxylic acid
CID 139671784
N-(4-phenoxyphenyl)-3-phenylbenzamide
CID 117089120

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid?
The IUPAC name of 2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid (CID 20733347) is 2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid.
What is the SMILES notation for 2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid?
The canonical SMILES for 2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid is O=C(O)c1ccc(-c2ccccc2)cc1CONc1ccc(Oc2ccc(NC(=O)c3cc(-c4ccccc4)ccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid?
The InChIKey is XGOIWMGGCDEOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2O7/c43-38(37-24-29(12-22-36(37)40(46)47)27-9-5-2-6-10-27)41-31-13-17-33(18-14-31)49-34-19-15-32(16-20-34)42-48-25-30-23-28(11-21-35(30)39(44)45)26-7-3-1-4-8-26/h1-24,42H,25H2,(H,41,43)(H,44,45)(H,46,47).
What are the key properties of 2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid?
2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid has a molecular weight of 650.69 g/mol, XLogP of 9.01, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid is sourced from PubChem (CID 20733347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).