2-[2-(hexa-2,4-dienoylamino)phenyl]acetic acid

C14H15NO3 — CID 76946219

IUPAC2-[2-(hexa-2,4-dienoylamino)phenyl]acetic acid
SMILESCC=CC=CC(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C14H15NO3/c1-2-3-4-9-13(16)15-12-8-6-5-7-11(12)10-14(17)18/h2-9H,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyAYAXHAJPTYFASH-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.38
Rot. Bonds5

About 2-[2-(hexa-2,4-dienoylamino)phenyl]acetic acid

2-[2-(hexa-2,4-dienoylamino)phenyl]acetic acid (PubChem CID 76946219) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[2-(hexa-2,4-dienoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(hexa-2,4-dienoylamino)phenyl]acetic acid
PubChem CID76946219
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-[2-(hexa-2,4-dienoylamino)phenyl]acetic acid
SMILESCC=CC=CC(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C14H15NO3/c1-2-3-4-9-13(16)15-12-8-6-5-7-11(12)10-14(17)18/h2-9H,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyAYAXHAJPTYFASH-UHFFFAOYSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]phenoxy]acetic acid
CID 55242457
(2E,4E)-N-(2-methoxyphenyl)hexa-2,4-dienamide
CID 17358788
(2E,4E)-N-(2-nitrophenyl)hexa-2,4-dienamide
CID 11436192
(2E,4E)-N-benzylhexa-2,4-dienamide
CID 15743128
N'-(2-ethylphenyl)but-2-enediamide
CID 131854117
(2E,4E)-N-(2-ethoxy-3-pyridinyl)hexa-2,4-dienamide
CID 34958124
(2E,4E)-N-[4-(2-methylpropanoylamino)phenyl]hexa-2,4-dienamide
CID 26679975
(2E,4E)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)hexa-2,4-dienamide
CID 47131724
(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid
CID 54868087
N-[2-[(2-cyclopent-2-en-1-ylacetyl)amino]phenyl]hexa-2,4-dienamide
CID 72688727
2-[2-(tert-butylcarbamoylamino)phenyl]acetic acid
CID 62535532
N-[2-(2-bromoanilino)-2-oxoethyl]hexa-2,4-dienamide
CID 47101356

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hexa-2,4-dienoylamino)phenyl]acetic acid?
The IUPAC name of 2-[2-(hexa-2,4-dienoylamino)phenyl]acetic acid (CID 76946219) is 2-[2-(hexa-2,4-dienoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(hexa-2,4-dienoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[2-(hexa-2,4-dienoylamino)phenyl]acetic acid is CC=CC=CC(=O)Nc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-(hexa-2,4-dienoylamino)phenyl]acetic acid?
The InChIKey is AYAXHAJPTYFASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-3-4-9-13(16)15-12-8-6-5-7-11(12)10-14(17)18/h2-9H,10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(hexa-2,4-dienoylamino)phenyl]acetic acid?
2-[2-(hexa-2,4-dienoylamino)phenyl]acetic acid has a molecular weight of 245.28 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hexa-2,4-dienoylamino)phenyl]acetic acid is sourced from PubChem (CID 76946219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).