2-[2-(4-methoxyphenoxy)propoxyamino]prop-2-enoic acid

C13H17NO5 — CID 57093505

IUPAC2-[2-(4-methoxyphenoxy)propoxyamino]prop-2-enoic acid
SMILESC=C(NOCC(C)Oc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-9(8-18-14-10(2)13(15)16)19-12-6-4-11(17-3)5-7-12/h4-7,9,14H,2,8H2,1,3H3,(H,15,16)
InChIKeyVONKLVBLQLAJOT-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.58
Rot. Bonds8

About 2-[2-(4-methoxyphenoxy)propoxyamino]prop-2-enoic acid

2-[2-(4-methoxyphenoxy)propoxyamino]prop-2-enoic acid (PubChem CID 57093505) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenoxy)propoxyamino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenoxy)propoxyamino]prop-2-enoic acid
PubChem CID57093505
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-[2-(4-methoxyphenoxy)propoxyamino]prop-2-enoic acid
SMILESC=C(NOCC(C)Oc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-9(8-18-14-10(2)13(15)16)19-12-6-4-11(17-3)5-7-12/h4-7,9,14H,2,8H2,1,3H3,(H,15,16)
InChIKeyVONKLVBLQLAJOT-UHFFFAOYSA-N
XLogP1.58
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenoxy)propoxyamino]prop-2-enoic acid
CID 57013683
methyl 3-(4-methoxyphenoxy)butanoate
CID 43536008
2-(4-methoxyphenoxy)-N-(2-methylpropoxy)propanamide
CID 115409892
2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 57005653
3-fluoro-2-(2-phenoxypropoxyamino)prop-2-enoic acid
CID 57230498
4-(4-methoxyphenoxy)-2-methyl-2-(methylamino)pentanamide
CID 64705841
methyl 4-[1-(4-methoxyphenyl)propan-2-yloxy]benzoate
CID 86053961
(2S)-2-amino-N-[2-(4-methoxyphenoxy)propyl]-3-phenylpropanamide;hydrochloride
CID 119290472
[(2R)-2-(4-phenoxyphenoxy)propyl] acetate
CID 10589281
[2-[4-(4-methoxyphenyl)phenoxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 155443167
2-amino-N-[2-(4-methoxyphenoxy)propyl]-2-phenylacetamide;hydrochloride
CID 119290481
6-[2-(4-methoxyphenoxy)propylamino]pyridine-2-carboxylic acid
CID 122048336

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenoxy)propoxyamino]prop-2-enoic acid?
The IUPAC name of 2-[2-(4-methoxyphenoxy)propoxyamino]prop-2-enoic acid (CID 57093505) is 2-[2-(4-methoxyphenoxy)propoxyamino]prop-2-enoic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenoxy)propoxyamino]prop-2-enoic acid?
The canonical SMILES for 2-[2-(4-methoxyphenoxy)propoxyamino]prop-2-enoic acid is C=C(NOCC(C)Oc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 2-[2-(4-methoxyphenoxy)propoxyamino]prop-2-enoic acid?
The InChIKey is VONKLVBLQLAJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-9(8-18-14-10(2)13(15)16)19-12-6-4-11(17-3)5-7-12/h4-7,9,14H,2,8H2,1,3H3,(H,15,16).
What are the key properties of 2-[2-(4-methoxyphenoxy)propoxyamino]prop-2-enoic acid?
2-[2-(4-methoxyphenoxy)propoxyamino]prop-2-enoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenoxy)propoxyamino]prop-2-enoic acid is sourced from PubChem (CID 57093505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).