2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid

C32H34N2O9 — CID 20733404

IUPAC2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
SMILESC#COc1ccc(C(=O)NCCCCCCNOCc2ccc(OCCOc3ccccc3)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C32H34N2O9/c1-2-40-25-14-15-27(29(21-25)32(38)39)30(35)33-16-8-3-4-9-17-34-43-22-23-12-13-26(20-28(23)31(36)37)42-19-18-41-24-10-6-5-7-11-24/h1,5-7,10-15,20-21,34H,3-4,8-9,16-19,22H2,(H,33,35)(H,36,37)(H,38,39)
InChIKeyYYBQNXJSVQFOJV-UHFFFAOYSA-N
MW590.63 g/mol
LogP4.52
Rot. Bonds19

About 2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid

2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid (PubChem CID 20733404) has the molecular formula C32H34N2O9 and a molecular weight of 590.63 g/mol. Its IUPAC name is 2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
PubChem CID20733404
Molecular FormulaC32H34N2O9
Molecular Weight590.63 g/mol
Exact Mass590.23
IUPAC Name2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
SMILESC#COc1ccc(C(=O)NCCCCCCNOCc2ccc(OCCOc3ccccc3)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C32H34N2O9/c1-2-40-25-14-15-27(29(21-25)32(38)39)30(35)33-16-8-3-4-9-17-34-43-22-23-12-13-26(20-28(23)31(36)37)42-19-18-41-24-10-6-5-7-11-24/h1,5-7,10-15,20-21,34H,3-4,8-9,16-19,22H2,(H,33,35)(H,36,37)(H,38,39)
InChIKeyYYBQNXJSVQFOJV-UHFFFAOYSA-N
XLogP4.52
TPSA152.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733267
2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733270
2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol
CID 158660119
2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733076
2,4-dimethoxy-N-(3-phenoxypropyl)benzamide
CID 51256264
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688
2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
CID 70268719
2,5-dimethoxy-N-(4-phenoxybutyl)benzamide
CID 18120226
2-methyl-5-(2-phenoxyethoxy)benzoic acid
CID 59058014
2,5-dihydroxy-N-(3-phenoxypropyl)benzamide
CID 107722899
2-chloro-5-hydroxy-N-(3-phenoxypropyl)benzamide
CID 106501748
N-[3-(methylamino)propyl]-2-(phenoxymethyl)benzamide
CID 119431897

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid?
The IUPAC name of 2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid (CID 20733404) is 2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid.
What is the SMILES notation for 2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid?
The canonical SMILES for 2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid is C#COc1ccc(C(=O)NCCCCCCNOCc2ccc(OCCOc3ccccc3)cc2C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid?
The InChIKey is YYBQNXJSVQFOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O9/c1-2-40-25-14-15-27(29(21-25)32(38)39)30(35)33-16-8-3-4-9-17-34-43-22-23-12-13-26(20-28(23)31(36)37)42-19-18-41-24-10-6-5-7-11-24/h1,5-7,10-15,20-21,34H,3-4,8-9,16-19,22H2,(H,33,35)(H,36,37)(H,38,39).
What are the key properties of 2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid?
2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid has a molecular weight of 590.63 g/mol, XLogP of 4.52, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid is sourced from PubChem (CID 20733404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).