(3E,5E)-7-imino-6-phenoxyhepta-3,5-dienoic acid

C13H13NO3 — CID 163225590

IUPAC(3E,5E)-7-imino-6-phenoxyhepta-3,5-dienoic acid
SMILES[H]/N=C/C(=C\C=C\CC(=O)O)Oc1ccccc1
InChIInChI=1S/C13H13NO3/c14-10-12(8-4-5-9-13(15)16)17-11-6-2-1-3-7-11/h1-8,10,14H,9H2,(H,15,16)/b5-4+,12-8+,14-10+
InChIKeyUTOSPVFPXXAQFG-WFCSYFDTSA-N
MW231.25 g/mol
LogP2.63
Rot. Bonds6

About (3E,5E)-7-imino-6-phenoxyhepta-3,5-dienoic acid

(3E,5E)-7-imino-6-phenoxyhepta-3,5-dienoic acid (PubChem CID 163225590) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (3E,5E)-7-imino-6-phenoxyhepta-3,5-dienoic acid.

Molecular Properties

Compound Name(3E,5E)-7-imino-6-phenoxyhepta-3,5-dienoic acid
PubChem CID163225590
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(3E,5E)-7-imino-6-phenoxyhepta-3,5-dienoic acid
SMILES[H]/N=C/C(=C\C=C\CC(=O)O)Oc1ccccc1
InChIInChI=1S/C13H13NO3/c14-10-12(8-4-5-9-13(15)16)17-11-6-2-1-3-7-11/h1-8,10,14H,9H2,(H,15,16)/b5-4+,12-8+,14-10+
InChIKeyUTOSPVFPXXAQFG-WFCSYFDTSA-N
XLogP2.63
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4Z,6E)-7-phenoxynona-4,6,8-trien-2-one
CID 170089842
[(3E,5Z)-8-methylnona-1,3,5-trien-3-yl]oxybenzene
CID 142275001
3-(2-carboxyethyldisulfanyl)propanoic acid;phenyl 3-[(3-oxo-3-phenoxypropyl)disulfanyl]propanoate
CID 160907469
3-oxo-3-phenoxypropanoic acid
CID 3015801
1-imino-3-phenylpropan-2-one
CID 54129851
phenoxycarbonylboronic acid
CID 67066980
phenyl 2-oxopent-4-enoate
CID 68552503
(Z)-2-phenoxypent-2-enoic acid
CID 70559179
ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate
CID 136776858
2-imino-N-(2-methoxyphenyl)acetamide
CID 145295181
phenyl (E)-4-methoxybut-2-enoate
CID 174589073
2-O-naphthalen-1-yl 1-O-phenyl oxalate
CID 57149132

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-7-imino-6-phenoxyhepta-3,5-dienoic acid?
The IUPAC name of (3E,5E)-7-imino-6-phenoxyhepta-3,5-dienoic acid (CID 163225590) is (3E,5E)-7-imino-6-phenoxyhepta-3,5-dienoic acid.
What is the SMILES notation for (3E,5E)-7-imino-6-phenoxyhepta-3,5-dienoic acid?
The canonical SMILES for (3E,5E)-7-imino-6-phenoxyhepta-3,5-dienoic acid is [H]/N=C/C(=C\C=C\CC(=O)O)Oc1ccccc1.
What is the InChIKey of (3E,5E)-7-imino-6-phenoxyhepta-3,5-dienoic acid?
The InChIKey is UTOSPVFPXXAQFG-WFCSYFDTSA-N. The full InChI is InChI=1S/C13H13NO3/c14-10-12(8-4-5-9-13(15)16)17-11-6-2-1-3-7-11/h1-8,10,14H,9H2,(H,15,16)/b5-4+,12-8+,14-10+.
What are the key properties of (3E,5E)-7-imino-6-phenoxyhepta-3,5-dienoic acid?
(3E,5E)-7-imino-6-phenoxyhepta-3,5-dienoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-7-imino-6-phenoxyhepta-3,5-dienoic acid is sourced from PubChem (CID 163225590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).