6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid

C20H22N2O5 — CID 58918775

IUPAC6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid
SMILESC#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(OCCCCCC(=O)O)cc1
InChIInChI=1S/C20H22N2O5/c1-2-3-7-18(23)17(14-21)20(26)22-15-9-11-16(12-10-15)27-13-6-4-5-8-19(24)25/h1,9-12,23H,3-8,13H2,(H,22,26)(H,24,25)/b18-17-
InChIKeyXZNHAHPBZXOMNZ-ZCXUNETKSA-N
MW370.41 g/mol
LogP3.40
Rot. Bonds11

About 6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid

6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid (PubChem CID 58918775) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid
PubChem CID58918775
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid
SMILESC#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(OCCCCCC(=O)O)cc1
InChIInChI=1S/C20H22N2O5/c1-2-3-7-18(23)17(14-21)20(26)22-15-9-11-16(12-10-15)27-13-6-4-5-8-19(24)25/h1,9-12,23H,3-8,13H2,(H,22,26)(H,24,25)/b18-17-
InChIKeyXZNHAHPBZXOMNZ-ZCXUNETKSA-N
XLogP3.40
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid with MolForge

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Related Compounds

6-[4-[(2-cyano-3-hydroxyhept-2-en-6-ynoyl)amino]phenoxy]-2-ethylhexanoic acid
CID 173170652
(Z)-2-cyano-3-hydroxy-N-(4-methylphenyl)hept-2-en-6-ynamide
CID 89331992
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hept-2-en-6-ynamide;methane
CID 157449407
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
(2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate
CID 58932113
5-(4-anilinophenoxy)pentanoic acid
CID 43519556
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
9-phenoxynonanoic acid
CID 15887638
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
6-(4-aminophenoxy)hexanoic acid
CID 3028577
9-(4-fluorophenoxy)nonanoic acid
CID 66875133

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid?
The IUPAC name of 6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid (CID 58918775) is 6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid?
The canonical SMILES for 6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid is C#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(OCCCCCC(=O)O)cc1.
What is the InChIKey of 6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid?
The InChIKey is XZNHAHPBZXOMNZ-ZCXUNETKSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-2-3-7-18(23)17(14-21)20(26)22-15-9-11-16(12-10-15)27-13-6-4-5-8-19(24)25/h1,9-12,23H,3-8,13H2,(H,22,26)(H,24,25)/b18-17-.
What are the key properties of 6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid?
6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid has a molecular weight of 370.41 g/mol, XLogP of 3.40, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid is sourced from PubChem (CID 58918775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).