2-(ethyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dienoic acid

C14H15NO4 — CID 150509741

IUPAC2-(ethyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dienoic acid
SMILESCC/N=C/C(C(=O)O)=C(O)C=Cc1ccc(O)cc1
InChIInChI=1S/C14H15NO4/c1-2-15-9-12(14(18)19)13(17)8-5-10-3-6-11(16)7-4-10/h3-9,16-17H,2H2,1H3,(H,18,19)/b8-5?,13-12?,15-9+
InChIKeySAXZULPBHAXAAH-ILAHNWETSA-N
MW261.28 g/mol
LogP2.39
Rot. Bonds5

About 2-(ethyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dienoic acid

2-(ethyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dienoic acid (PubChem CID 150509741) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(ethyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name2-(ethyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dienoic acid
PubChem CID150509741
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-(ethyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dienoic acid
SMILESCC/N=C/C(C(=O)O)=C(O)C=Cc1ccc(O)cc1
InChIInChI=1S/C14H15NO4/c1-2-15-9-12(14(18)19)13(17)8-5-10-3-6-11(16)7-4-10/h3-9,16-17H,2H2,1H3,(H,18,19)/b8-5?,13-12?,15-9+
InChIKeySAXZULPBHAXAAH-ILAHNWETSA-N
XLogP2.39
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 68584496
2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 76865238
4-[(1Z,3E)-3-hydroxypenta-1,3-dienyl]phenol
CID 144837467
2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930543
but-1-enyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 142738218
N-butyl-3-(4-hydroxyphenyl)prop-2-enamide
CID 56978455
N-butan-2-yl-3-(4-hydroxyphenyl)prop-2-enamide
CID 73010667
2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 77003605

Frequently Asked Questions

What is the IUPAC name of 2-(ethyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dienoic acid?
The IUPAC name of 2-(ethyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dienoic acid (CID 150509741) is 2-(ethyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dienoic acid.
What is the SMILES notation for 2-(ethyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dienoic acid?
The canonical SMILES for 2-(ethyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dienoic acid is CC/N=C/C(C(=O)O)=C(O)C=Cc1ccc(O)cc1.
What is the InChIKey of 2-(ethyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dienoic acid?
The InChIKey is SAXZULPBHAXAAH-ILAHNWETSA-N. The full InChI is InChI=1S/C14H15NO4/c1-2-15-9-12(14(18)19)13(17)8-5-10-3-6-11(16)7-4-10/h3-9,16-17H,2H2,1H3,(H,18,19)/b8-5?,13-12?,15-9+.
What are the key properties of 2-(ethyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dienoic acid?
2-(ethyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dienoic acid has a molecular weight of 261.28 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 150509741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).