2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid

C11H11NO4 — CID 170876536

IUPAC2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESNC(=O)/C=C/c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C11H11NO4/c12-10(13)6-3-8-1-4-9(5-2-8)16-7-11(14)15/h1-6H,7H2,(H2,12,13)(H,14,15)/b6-3+
InChIKeyDCUPMXJLGGSECN-ZZXKWVIFSA-N
MW221.21 g/mol
LogP0.65
Rot. Bonds5

About 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid

2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 170876536) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID170876536
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESNC(=O)/C=C/c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C11H11NO4/c12-10(13)6-3-8-1-4-9(5-2-8)16-7-11(14)15/h1-6H,7H2,(H2,12,13)(H,14,15)/b6-3+
InChIKeyDCUPMXJLGGSECN-ZZXKWVIFSA-N
XLogP0.65
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid
CID 5377973
3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide
CID 2749161
3-[4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 131842632
2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]acetic acid
CID 75052814
disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride
CID 173442672
2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8833099
2-[4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 7973015
2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 24561750
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447721
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6179798
CID 88913216
CID 88913216

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 170876536) is 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid is NC(=O)/C=C/c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is DCUPMXJLGGSECN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H11NO4/c12-10(13)6-3-8-1-4-9(5-2-8)16-7-11(14)15/h1-6H,7H2,(H2,12,13)(H,14,15)/b6-3+.
What are the key properties of 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid has a molecular weight of 221.21 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 170876536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).