2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]phenoxy]acetic acid

C14H15NO4 — CID 55242457

IUPAC2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]phenoxy]acetic acid
SMILESC/C=C/C=C/C(=O)Nc1ccccc1OCC(=O)O
InChIInChI=1S/C14H15NO4/c1-2-3-4-9-13(16)15-11-7-5-6-8-12(11)19-10-14(17)18/h2-9H,10H2,1H3,(H,15,16)(H,17,18)/b3-2+,9-4+
InChIKeyABXSTPPINUCIGA-DSXPNFDZSA-N
MW261.28 g/mol
LogP2.22
Rot. Bonds6

About 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]phenoxy]acetic acid

2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]phenoxy]acetic acid (PubChem CID 55242457) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]phenoxy]acetic acid
PubChem CID55242457
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]phenoxy]acetic acid
SMILESC/C=C/C=C/C(=O)Nc1ccccc1OCC(=O)O
InChIInChI=1S/C14H15NO4/c1-2-3-4-9-13(16)15-11-7-5-6-8-12(11)19-10-14(17)18/h2-9H,10H2,1H3,(H,15,16)(H,17,18)/b3-2+,9-4+
InChIKeyABXSTPPINUCIGA-DSXPNFDZSA-N
XLogP2.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-N-(2-methoxyphenyl)hexa-2,4-dienamide
CID 17358788
2-[2-(3-methylbut-2-enoylamino)phenoxy]acetic acid
CID 55241875
2-[2-(hexa-2,4-dienoylamino)phenyl]acetic acid
CID 76946219
2-[2-[3-(furan-2-yl)prop-2-enoylamino]phenoxy]acetic acid
CID 77004994
2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid
CID 13070434
2-[2-(but-2-ynoylamino)phenoxy]acetic acid
CID 107986692
11-[2-(carboxymethoxy)anilino]-11-oxoundecanoic acid
CID 18795886
(2E,4E)-N-(2-ethoxy-3-pyridinyl)hexa-2,4-dienamide
CID 34958124
(2E,4E)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]hexa-2,4-dienamide
CID 60536120
2-[2-[(3-oxo-3-phenylpropanoyl)amino]phenoxy]acetic acid
CID 35261813
(2E,4E)-N-(2-nitrophenyl)hexa-2,4-dienamide
CID 11436192
2-[2-(2-aminobutanoylamino)phenoxy]acetic acid
CID 63745017

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]phenoxy]acetic acid (CID 55242457) is 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]phenoxy]acetic acid is C/C=C/C=C/C(=O)Nc1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]phenoxy]acetic acid?
The InChIKey is ABXSTPPINUCIGA-DSXPNFDZSA-N. The full InChI is InChI=1S/C14H15NO4/c1-2-3-4-9-13(16)15-11-7-5-6-8-12(11)19-10-14(17)18/h2-9H,10H2,1H3,(H,15,16)(H,17,18)/b3-2+,9-4+.
What are the key properties of 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]phenoxy]acetic acid?
2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]phenoxy]acetic acid has a molecular weight of 261.28 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 55242457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).