2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-4-phenylbut-2-enoic acid

C14H17NO3 — CID 173391999

IUPAC2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-4-phenylbut-2-enoic acid
SMILESCC/N=C(\C)C(C(=O)O)=C(O)Cc1ccccc1
InChIInChI=1S/C14H17NO3/c1-3-15-10(2)13(14(17)18)12(16)9-11-7-5-4-6-8-11/h4-8,16H,3,9H2,1-2H3,(H,17,18)/b13-12?,15-10+
InChIKeyDYOULUMKKWTXFI-ALCGJAGXSA-N
MW247.29 g/mol
LogP2.61
Rot. Bonds5

About 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-4-phenylbut-2-enoic acid

2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-4-phenylbut-2-enoic acid (PubChem CID 173391999) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-4-phenylbut-2-enoic acid.

Molecular Properties

Compound Name2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-4-phenylbut-2-enoic acid
PubChem CID173391999
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-4-phenylbut-2-enoic acid
SMILESCC/N=C(\C)C(C(=O)O)=C(O)Cc1ccccc1
InChIInChI=1S/C14H17NO3/c1-3-15-10(2)13(14(17)18)12(16)9-11-7-5-4-6-8-11/h4-8,16H,3,9H2,1-2H3,(H,17,18)/b13-12?,15-10+
InChIKeyDYOULUMKKWTXFI-ALCGJAGXSA-N
XLogP2.61
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.61
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid
CID 140911075
benzene;1-phenylpropan-2-one
CID 21430852
4-hydroxy-5-phenyl-3-phenyldiazenylpent-3-en-2-one
CID 137220063
2-ethyl-3-methyl-4-phenylbut-2-enoic acid
CID 151965937
(E)-3-(N-ethyl-C-methylcarbonimidoyl)-4-hydroxypent-3-en-2-one
CID 137274207
(E)-3-benzylpent-3-en-2-one
CID 10821122
1-phenylhexane-2,5-dione
CID 10035428
(E)-1-phenylpropan-2-ylidenehydrazine
CID 15578189
iron;tris(1-phenylbutane-2,3-dione)
CID 175715842
1,3-diphenyl(213C)propan-2-one
CID 100945080
butane-2,3-dione;ethylbenzene
CID 174875574
CID 66648455
CID 66648455

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-4-phenylbut-2-enoic acid?
The IUPAC name of 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-4-phenylbut-2-enoic acid (CID 173391999) is 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-4-phenylbut-2-enoic acid.
What is the SMILES notation for 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-4-phenylbut-2-enoic acid?
The canonical SMILES for 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-4-phenylbut-2-enoic acid is CC/N=C(\C)C(C(=O)O)=C(O)Cc1ccccc1.
What is the InChIKey of 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-4-phenylbut-2-enoic acid?
The InChIKey is DYOULUMKKWTXFI-ALCGJAGXSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-15-10(2)13(14(17)18)12(16)9-11-7-5-4-6-8-11/h4-8,16H,3,9H2,1-2H3,(H,17,18)/b13-12?,15-10+.
What are the key properties of 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-4-phenylbut-2-enoic acid?
2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-4-phenylbut-2-enoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-4-phenylbut-2-enoic acid is sourced from PubChem (CID 173391999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).