2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid

C13H15NO4 — CID 57005653

IUPAC2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid
SMILESC=C(NOCC=Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C13H15NO4/c1-10(13(15)16)14-18-9-3-4-11-5-7-12(17-2)8-6-11/h3-8,14H,1,9H2,2H3,(H,15,16)
InChIKeyLKCHOEXYALHVFT-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.83
Rot. Bonds7

About 2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid

2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid (PubChem CID 57005653) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid
PubChem CID57005653
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid
SMILESC=C(NOCC=Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C13H15NO4/c1-10(13(15)16)14-18-9-3-4-11-5-7-12(17-2)8-6-11/h3-8,14H,1,9H2,2H3,(H,15,16)
InChIKeyLKCHOEXYALHVFT-UHFFFAOYSA-N
XLogP1.83
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbamate
CID 134116743
[(E)-3-(4-methoxyphenyl)prop-2-enyl] 2,2-diphenylacetate
CID 101380473
dimethyl 2-[(Z)-3-(4-methoxyphenyl)prop-2-enyl]propanedioate
CID 102494225
2-[2-(4-methoxyphenoxy)propoxyamino]prop-2-enoic acid
CID 57093505
2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid
CID 56636125
5-(4-methoxyphenyl)pent-4-enoic acid
CID 54081465
N-[(E)-3-(4-methoxyphenyl)prop-2-enyl]acetamide
CID 129353993
1-methoxy-4-(3-phenoxyprop-1-enyl)benzene
CID 67215625
1-[(E)-3-iodoprop-1-enyl]-4-methoxybenzene
CID 135075727
[(E)-3-(4-methoxyphenyl)prop-2-enyl] 2-(4-methylanilino)acetate
CID 164678564
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-1-(4-methoxyphenyl)-2-methylidene-5-phenylpent-4-en-1-one
CID 72722749

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid?
The IUPAC name of 2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid (CID 57005653) is 2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid?
The canonical SMILES for 2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid is C=C(NOCC=Cc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid?
The InChIKey is LKCHOEXYALHVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-10(13(15)16)14-18-9-3-4-11-5-7-12(17-2)8-6-11/h3-8,14H,1,9H2,2H3,(H,15,16).
What are the key properties of 2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid?
2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid is sourced from PubChem (CID 57005653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).