2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid

C38H30N2O12 — CID 20733388

IUPAC2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)c(CONc2ccc(Oc3ccc(Oc4ccc(NC(=O)c5cc(C(=O)OC)ccc5C(=O)O)cc4)cc3)cc2)c1
InChIInChI=1S/C38H30N2O12/c1-48-37(46)22-3-17-31(35(42)43)24(19-22)21-50-40-26-7-11-28(12-8-26)52-30-15-13-29(14-16-30)51-27-9-5-25(6-10-27)39-34(41)33-20-23(38(47)49-2)4-18-32(33)36(44)45/h3-20,40H,21H2,1-2H3,(H,39,41)(H,42,43)(H,44,45)
InChIKeyMRZJORFFLPXLSS-UHFFFAOYSA-N
MW706.66 g/mol
LogP7.04
Rot. Bonds14

About 2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid

2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid (PubChem CID 20733388) has the molecular formula C38H30N2O12 and a molecular weight of 706.66 g/mol. Its IUPAC name is 2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid
PubChem CID20733388
Molecular FormulaC38H30N2O12
Molecular Weight706.66 g/mol
Exact Mass706.18
IUPAC Name2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)c(CONc2ccc(Oc3ccc(Oc4ccc(NC(=O)c5cc(C(=O)OC)ccc5C(=O)O)cc4)cc3)cc2)c1
InChIInChI=1S/C38H30N2O12/c1-48-37(46)22-3-17-31(35(42)43)24(19-22)21-50-40-26-7-11-28(12-8-26)52-30-15-13-29(14-16-30)51-27-9-5-25(6-10-27)39-34(41)33-20-23(38(47)49-2)4-18-32(33)36(44)45/h3-20,40H,21H2,1-2H3,(H,39,41)(H,42,43)(H,44,45)
InChIKeyMRZJORFFLPXLSS-UHFFFAOYSA-N
XLogP7.04
TPSA196.02 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.66
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid
CID 20733450
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-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid
CID 20733347
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-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
CID 59936076
2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 20733372
2-[[[(2-carboxy-5-methoxycarbonylbenzoyl)amino]methylamino]oxymethyl]-4-methoxycarbonylbenzoic acid
CID 20733037
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
ethane;4-methoxycarbonylphthalic acid
CID 143938031
2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733267
4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid
CID 122538500

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid?
The IUPAC name of 2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid (CID 20733388) is 2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid.
What is the SMILES notation for 2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid?
The canonical SMILES for 2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid is COC(=O)c1ccc(C(=O)O)c(CONc2ccc(Oc3ccc(Oc4ccc(NC(=O)c5cc(C(=O)OC)ccc5C(=O)O)cc4)cc3)cc2)c1.
What is the InChIKey of 2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid?
The InChIKey is MRZJORFFLPXLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N2O12/c1-48-37(46)22-3-17-31(35(42)43)24(19-22)21-50-40-26-7-11-28(12-8-26)52-30-15-13-29(14-16-30)51-27-9-5-25(6-10-27)39-34(41)33-20-23(38(47)49-2)4-18-32(33)36(44)45/h3-20,40H,21H2,1-2H3,(H,39,41)(H,42,43)(H,44,45).
What are the key properties of 2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid?
2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid has a molecular weight of 706.66 g/mol, XLogP of 7.04, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid is sourced from PubChem (CID 20733388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).