5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid

C32H42N2O6 — CID 44626050

IUPAC5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C32H42N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(36)33-24-25-40-32(39)34-27-22-23-29(35)28(26-27)31(37)38/h3-4,6-7,9-10,12-13,15-16,18-19,22-23,26,35H,2,5,8,11,14,17,20-21,24-25H2,1H3,(H,33,36)(H,34,39)(H,37,38)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyBKLQROCPUGMNQW-KUBAVDMBSA-N
MW550.70 g/mol
LogP7.23
Rot. Bonds19

About 5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid

5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid (PubChem CID 44626050) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is 5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid
PubChem CID44626050
Molecular FormulaC32H42N2O6
Molecular Weight550.70 g/mol
Exact Mass550.30
IUPAC Name5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C32H42N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(36)33-24-25-40-32(39)34-27-22-23-29(35)28(26-27)31(37)38/h3-4,6-7,9-10,12-13,15-16,18-19,22-23,26,35H,2,5,8,11,14,17,20-21,24-25H2,1H3,(H,33,36)(H,34,39)(H,37,38)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyBKLQROCPUGMNQW-KUBAVDMBSA-N
XLogP7.23
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 57.23
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'}

Analyze 5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid with MolForge

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Related Compounds

2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid
CID 75057952
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-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid
CID 59193256
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
5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
CID 77446144
5-[[(5Z,8Z,11Z,14Z,17Z)-2-ethylicosa-5,8,11,14,17-pentaenoyl]amino]-2-hydroxybenzoic acid
CID 71256807
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-(2-prop-2-enoyloxyethoxycarbonylamino)benzoic acid
CID 59042097
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374072

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid (CID 44626050) is 5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOC(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid?
The InChIKey is BKLQROCPUGMNQW-KUBAVDMBSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(36)33-24-25-40-32(39)34-27-22-23-29(35)28(26-27)31(37)38/h3-4,6-7,9-10,12-13,15-16,18-19,22-23,26,35H,2,5,8,11,14,17,20-21,24-25H2,1H3,(H,33,36)(H,34,39)(H,37,38)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of 5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid?
5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid has a molecular weight of 550.70 g/mol, XLogP of 7.23, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 44626050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).