4-[3,5-bis(4-aminophenoxy)phenoxy]-2-methoxycarbonylbenzoic acid

C27H22N2O7 — CID 101018692

IUPAC4-[3,5-bis(4-aminophenoxy)phenoxy]-2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(Oc2cc(Oc3ccc(N)cc3)cc(Oc3ccc(N)cc3)c2)ccc1C(=O)O
InChIInChI=1S/C27H22N2O7/c1-33-27(32)25-15-20(10-11-24(25)26(30)31)36-23-13-21(34-18-6-2-16(28)3-7-18)12-22(14-23)35-19-8-4-17(29)5-9-19/h2-15H,28-29H2,1H3,(H,30,31)
InChIKeyIRCNLYILBRTKBQ-UHFFFAOYSA-N
MW486.48 g/mol
LogP5.71
Rot. Bonds8

About 4-[3,5-bis(4-aminophenoxy)phenoxy]-2-methoxycarbonylbenzoic acid

4-[3,5-bis(4-aminophenoxy)phenoxy]-2-methoxycarbonylbenzoic acid (PubChem CID 101018692) has the molecular formula C27H22N2O7 and a molecular weight of 486.48 g/mol. Its IUPAC name is 4-[3,5-bis(4-aminophenoxy)phenoxy]-2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[3,5-bis(4-aminophenoxy)phenoxy]-2-methoxycarbonylbenzoic acid
PubChem CID101018692
Molecular FormulaC27H22N2O7
Molecular Weight486.48 g/mol
Exact Mass486.14
IUPAC Name4-[3,5-bis(4-aminophenoxy)phenoxy]-2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(Oc2cc(Oc3ccc(N)cc3)cc(Oc3ccc(N)cc3)c2)ccc1C(=O)O
InChIInChI=1S/C27H22N2O7/c1-33-27(32)25-15-20(10-11-24(25)26(30)31)36-23-13-21(34-18-6-2-16(28)3-7-18)12-22(14-23)35-19-8-4-17(29)5-9-19/h2-15H,28-29H2,1H3,(H,30,31)
InChIKeyIRCNLYILBRTKBQ-UHFFFAOYSA-N
XLogP5.71
TPSA143.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-hydroxyphenyl]benzoic acid
CID 175703106
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
methyl 2-amino-5-(3-methoxyphenoxy)benzoate
CID 61313873
methyl 2-methoxy-5-phenoxybenzoate
CID 82552164
4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid
CID 58500773
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 2-amino-5-(3,4-dimethylphenoxy)benzoate
CID 63423501
methyl 5-amino-2-phenoxybenzoate
CID 23019285
methyl 2-ethyl-4-phenoxybenzoate
CID 154641333
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(4-aminophenoxy)phenoxy]-2-methoxycarbonylbenzoic acid?
The IUPAC name of 4-[3,5-bis(4-aminophenoxy)phenoxy]-2-methoxycarbonylbenzoic acid (CID 101018692) is 4-[3,5-bis(4-aminophenoxy)phenoxy]-2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 4-[3,5-bis(4-aminophenoxy)phenoxy]-2-methoxycarbonylbenzoic acid?
The canonical SMILES for 4-[3,5-bis(4-aminophenoxy)phenoxy]-2-methoxycarbonylbenzoic acid is COC(=O)c1cc(Oc2cc(Oc3ccc(N)cc3)cc(Oc3ccc(N)cc3)c2)ccc1C(=O)O.
What is the InChIKey of 4-[3,5-bis(4-aminophenoxy)phenoxy]-2-methoxycarbonylbenzoic acid?
The InChIKey is IRCNLYILBRTKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O7/c1-33-27(32)25-15-20(10-11-24(25)26(30)31)36-23-13-21(34-18-6-2-16(28)3-7-18)12-22(14-23)35-19-8-4-17(29)5-9-19/h2-15H,28-29H2,1H3,(H,30,31).
What are the key properties of 4-[3,5-bis(4-aminophenoxy)phenoxy]-2-methoxycarbonylbenzoic acid?
4-[3,5-bis(4-aminophenoxy)phenoxy]-2-methoxycarbonylbenzoic acid has a molecular weight of 486.48 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(4-aminophenoxy)phenoxy]-2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 101018692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).