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

C22H26N2O5 — CID 173170652

IUPAC6-[4-[(2-cyano-3-hydroxyhept-2-en-6-ynoyl)amino]phenoxy]-2-ethylhexanoic acid
SMILESC#CCCC(O)=C(C#N)C(=O)Nc1ccc(OCCCCC(CC)C(=O)O)cc1
InChIInChI=1S/C22H26N2O5/c1-3-5-9-20(25)19(15-23)21(26)24-17-10-12-18(13-11-17)29-14-7-6-8-16(4-2)22(27)28/h1,10-13,16,25H,4-9,14H2,2H3,(H,24,26)(H,27,28)
InChIKeyNNTTYEMSTUUYNY-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.03
Rot. Bonds12

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

6-[4-[(2-cyano-3-hydroxyhept-2-en-6-ynoyl)amino]phenoxy]-2-ethylhexanoic acid (PubChem CID 173170652) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 6-[4-[(2-cyano-3-hydroxyhept-2-en-6-ynoyl)amino]phenoxy]-2-ethylhexanoic acid.

Molecular Properties

Compound Name6-[4-[(2-cyano-3-hydroxyhept-2-en-6-ynoyl)amino]phenoxy]-2-ethylhexanoic acid
PubChem CID173170652
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name6-[4-[(2-cyano-3-hydroxyhept-2-en-6-ynoyl)amino]phenoxy]-2-ethylhexanoic acid
SMILESC#CCCC(O)=C(C#N)C(=O)Nc1ccc(OCCCCC(CC)C(=O)O)cc1
InChIInChI=1S/C22H26N2O5/c1-3-5-9-20(25)19(15-23)21(26)24-17-10-12-18(13-11-17)29-14-7-6-8-16(4-2)22(27)28/h1,10-13,16,25H,4-9,14H2,2H3,(H,24,26)(H,27,28)
InChIKeyNNTTYEMSTUUYNY-UHFFFAOYSA-N
XLogP4.03
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.03
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-[(2-cyano-3-hydroxyhept-2-en-6-ynoyl)amino]phenoxy]-2-ethylhexanoic acid with MolForge

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Related Compounds

6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid
CID 58918775
(Z)-2-cyano-3-hydroxy-N-(4-methylphenyl)hept-2-en-6-ynamide
CID 89331992
(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
2-ethyl-5-phenoxypentanoic acid
CID 62936111
ethyl 4-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]butanoate
CID 91026347
(2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate
CID 58932113
2-ethylhexanoic acid;4-nonoxybenzoic acid
CID 68744350
(Z)-2-cyano-3-hydroxy-5-methoxy-N-[4-(trifluoromethyl)phenyl]pent-2-enamide
CID 67840614
(E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide
CID 6022139
2-(4-butoxyanilino)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 54820391
N-[4-(3-methylbutoxy)phenyl]-4-pentoxybenzamide
CID 4949915
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 48836654

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-cyano-3-hydroxyhept-2-en-6-ynoyl)amino]phenoxy]-2-ethylhexanoic acid?
The IUPAC name of 6-[4-[(2-cyano-3-hydroxyhept-2-en-6-ynoyl)amino]phenoxy]-2-ethylhexanoic acid (CID 173170652) is 6-[4-[(2-cyano-3-hydroxyhept-2-en-6-ynoyl)amino]phenoxy]-2-ethylhexanoic acid.
What is the SMILES notation for 6-[4-[(2-cyano-3-hydroxyhept-2-en-6-ynoyl)amino]phenoxy]-2-ethylhexanoic acid?
The canonical SMILES for 6-[4-[(2-cyano-3-hydroxyhept-2-en-6-ynoyl)amino]phenoxy]-2-ethylhexanoic acid is C#CCCC(O)=C(C#N)C(=O)Nc1ccc(OCCCCC(CC)C(=O)O)cc1.
What is the InChIKey of 6-[4-[(2-cyano-3-hydroxyhept-2-en-6-ynoyl)amino]phenoxy]-2-ethylhexanoic acid?
The InChIKey is NNTTYEMSTUUYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-3-5-9-20(25)19(15-23)21(26)24-17-10-12-18(13-11-17)29-14-7-6-8-16(4-2)22(27)28/h1,10-13,16,25H,4-9,14H2,2H3,(H,24,26)(H,27,28).
What are the key properties of 6-[4-[(2-cyano-3-hydroxyhept-2-en-6-ynoyl)amino]phenoxy]-2-ethylhexanoic acid?
6-[4-[(2-cyano-3-hydroxyhept-2-en-6-ynoyl)amino]phenoxy]-2-ethylhexanoic acid has a molecular weight of 398.46 g/mol, XLogP of 4.03, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-cyano-3-hydroxyhept-2-en-6-ynoyl)amino]phenoxy]-2-ethylhexanoic acid is sourced from PubChem (CID 173170652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).