2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid

C28H40N2O6 — CID 75057952

IUPAC2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)NCCOC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C28H40N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(32)29-20-21-36-28(35)30-23-18-19-25(31)24(22-23)27(33)34/h3-4,6-7,9-10,18-19,22,31H,2,5,8,11-17,20-21H2,1H3,(H,29,32)(H,30,35)(H,33,34)
InChIKeyRKZKKYXONGTHHE-UHFFFAOYSA-N
MW500.64 g/mol
LogP6.34
Rot. Bonds18

About 2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid

2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid (PubChem CID 75057952) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid
PubChem CID75057952
Molecular FormulaC28H40N2O6
Molecular Weight500.64 g/mol
Exact Mass500.29
IUPAC Name2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)NCCOC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C28H40N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(32)29-20-21-36-28(35)30-23-18-19-25(31)24(22-23)27(33)34/h3-4,6-7,9-10,18-19,22,31H,2,5,8,11-17,20-21H2,1H3,(H,29,32)(H,30,35)(H,33,34)
InChIKeyRKZKKYXONGTHHE-UHFFFAOYSA-N
XLogP6.34
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid
CID 44626050
2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxyacetyl)amino]ethoxycarbonylamino]benzoic acid
CID 71257105
2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetyl)amino]ethoxycarbonylamino]benzoic acid
CID 77473804
5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid
CID 160803188
5-(dodecoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000995
5-[2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]butanoylamino]ethylcarbamoylamino]-2-hydroxybenzoic acid
CID 53339672
2-hydroxy-5-[[5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-5-methoxy-4-oxopentyl]carbamoylamino]benzoic acid
CID 158420761
2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid
CID 70437869
[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl] 2-hydroxy-5-(octanoylamino)benzoate
CID 121307788
2-hydroxy-5-[(10Z,13Z,16Z)-2-oxononadeca-10,13,16-trienyl]benzoic acid
CID 159571595
2-hydroxy-5-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]benzoic acid
CID 70436521
5-[[2-(2-docosa-4,7,10,13,16,19-hexaenoxybutanoylamino)-4-methylpentanoyl]amino]-2-hydroxybenzoic acid
CID 71257180

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid (CID 75057952) is 2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid is CCC=CCC=CCC=CCCCCCCCC(=O)NCCOC(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid?
The InChIKey is RKZKKYXONGTHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(32)29-20-21-36-28(35)30-23-18-19-25(31)24(22-23)27(33)34/h3-4,6-7,9-10,18-19,22,31H,2,5,8,11-17,20-21H2,1H3,(H,29,32)(H,30,35)(H,33,34).
What are the key properties of 2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid?
2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid has a molecular weight of 500.64 g/mol, XLogP of 6.34, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid is sourced from PubChem (CID 75057952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).