2-[(2-hydroxybenzoyl)amino]ethyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetate

C32H45NO6 — CID 77473422

IUPAC2-[(2-hydroxybenzoyl)amino]ethyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCOC(OC)C(=O)OCCNC(=O)c1ccccc1O
InChIInChI=1S/C32H45NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-39-32(37-2)31(36)38-27-25-33-30(35)28-23-20-21-24-29(28)34/h4-5,7-8,10-11,13-14,16-17,20-21,23-24,32,34H,3,6,9,12,15,18-19,22,25-27H2,1-2H3,(H,33,35)
InChIKeyFGPUWMQXCNLAPU-UHFFFAOYSA-N
MW539.71 g/mol
LogP6.58
Rot. Bonds21

About 2-[(2-hydroxybenzoyl)amino]ethyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetate

2-[(2-hydroxybenzoyl)amino]ethyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetate (PubChem CID 77473422) has the molecular formula C32H45NO6 and a molecular weight of 539.71 g/mol. Its IUPAC name is 2-[(2-hydroxybenzoyl)amino]ethyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetate.

Molecular Properties

Compound Name2-[(2-hydroxybenzoyl)amino]ethyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetate
PubChem CID77473422
Molecular FormulaC32H45NO6
Molecular Weight539.71 g/mol
Exact Mass539.32
IUPAC Name2-[(2-hydroxybenzoyl)amino]ethyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCOC(OC)C(=O)OCCNC(=O)c1ccccc1O
InChIInChI=1S/C32H45NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-39-32(37-2)31(36)38-27-25-33-30(35)28-23-20-21-24-29(28)34/h4-5,7-8,10-11,13-14,16-17,20-21,23-24,32,34H,3,6,9,12,15,18-19,22,25-27H2,1-2H3,(H,33,35)
InChIKeyFGPUWMQXCNLAPU-UHFFFAOYSA-N
XLogP6.58
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxybenzoyl)amino]ethyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetate?
The IUPAC name of 2-[(2-hydroxybenzoyl)amino]ethyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetate (CID 77473422) is 2-[(2-hydroxybenzoyl)amino]ethyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetate.
What is the SMILES notation for 2-[(2-hydroxybenzoyl)amino]ethyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetate?
The canonical SMILES for 2-[(2-hydroxybenzoyl)amino]ethyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetate is CCC=CCC=CCC=CCC=CCC=CCCCCOC(OC)C(=O)OCCNC(=O)c1ccccc1O.
What is the InChIKey of 2-[(2-hydroxybenzoyl)amino]ethyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetate?
The InChIKey is FGPUWMQXCNLAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-39-32(37-2)31(36)38-27-25-33-30(35)28-23-20-21-24-29(28)34/h4-5,7-8,10-11,13-14,16-17,20-21,23-24,32,34H,3,6,9,12,15,18-19,22,25-27H2,1-2H3,(H,33,35).
What are the key properties of 2-[(2-hydroxybenzoyl)amino]ethyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetate?
2-[(2-hydroxybenzoyl)amino]ethyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetate has a molecular weight of 539.71 g/mol, XLogP of 6.58, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxybenzoyl)amino]ethyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetate is sourced from PubChem (CID 77473422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).